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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    36801 SFB
    ZINC000064746665    		 4 C20 H28 N8 O11 S InChI=1S/C20H24N8O11S/c21
    -15-10-16(23-5-22-15)28(6
    -24-10)19-13(33)12(32)14(
    39-19)17(34)26-40(36,37)4
    -7-8(3-29)38-18(11(7)31)2
    7-2-1-9(30)25-20(27)35/h1
    -2,5-8,11-14,18-19,29,31-
    33H,3-4H2,(H,26,34)(H2,21
    ,22,23)(H,25,30,35)/t7-,8
    -,11-,12+,13-,14+,18-,19-
    /m1/s1;
    KEQMCGJHYDWPEW-ZSIUBJGCSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NS(=O)
    (=O)CC4C(OC(C4O)N5C=CC(=O)NC5=O)CO)O)O)N
    ; O=C(NS(=O)(=O)CC2C(OC(N1C(=O)NC(=O)C=C
    1)C2O)CO)C5OC(n3c4ncnc(N)c4nc3)C(O)C5O;
    Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O
    )C(=O)N[S](=O)(=O)C[CH]4[CH](O)[CH](O[CH
    ]4CO)N5C=CC(=O)NC5=O; c1nc(c2c(n1)n(cn2)
    [C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NS(=O)
    (=O)C[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC
    (=O)NC5=O)CO)O)O)N; Nc1ncnc2n(cnc12)[C@@
    H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N[S](=O
    )(=O)C[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)N
    5C=CC(=O)NC5=O    		 (2S,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-N-[[(2S,3S,4R,5R)-5-(2,4-DIOXOPYRIMIDIN-1-YL)-4-HYDROXY-2-(HYDROXYMETHYL)OXOLAN-3-YL]METHYLSULFONYL]-3,4-DIHYDROXY-OXOLANE-2-CARBOXAMIDE
    36802 SFC
    ZINC000263620816    		 5 C34 H53 N7 O17 P3 S InChI=1S/C34H52N7O17P3S/c
    1-19(2)14-21-6-8-22(9-7-2
    1)20(3)33(46)62-13-12-36-
    24(42)10-11-37-31(45)28(4
    4)34(4,5)16-55-61(52,53)5
    8-60(50,51)54-15-23-27(57
    -59(47,48)49)26(43)32(56-
    23)41-18-40-25-29(35)38-1
    7-39-30(25)41/h6-9,17-20,
    23,26-28,32,43-44H,10-16H
    2,1-5H3,(H8,35,36,37,38,3
    9,42,45,47,48,49,50,51,52
    ,53)/p+1/t20-,23+,26+,27+
    ,28-,32+/m0/s1;
    NXIKDQUQQHUCJH-MIXAKNBRSA-O    		 CC(C)Cc1ccc(cc1)[C@H](C)C(=O)SCCNC(=O)CC
    NC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@]
    (=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)[n
    +]3c[nH]c4c3ncnc4N)O)OP(=O)(O)O)O; CC(C)
    Cc1ccc(cc1)[C@H](C)C(=O)SCCNC(=O)CCNC(=O
    )[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O
    )OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O
    )=O)[n+]3c[nH]c4c(N)ncnc34; CC(C)Cc1ccc(
    cc1)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)
    C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[C
    H]([CH](O)[CH]2O[P](O)(O)=O)[n+]3c[nH]c4
    c(N)ncnc34; O=C(SCCNC(=O)CCNC(=O)C(O)C(C
    )(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c
    2ncnc1N)C(O)C3OP(=O)(O)O)C(c4ccc(cc4)CC(
    C)C)C; CC(C)Cc1ccc(cc1)C(C)C(=O)SCCNC(=O
    )CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC
    2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)OP(=O)(
    O)O)O    		 (S)-IBUPROFENOYL-COENZYME A;
    [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-[4-(2-METHYLPROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID
    36803 SFD
    ZINC000263621164    		 8 C27 H35 N9 O18 P2 S InChI=1S/C27H35N9O18P2S/c
    1-10-3-12-13(4-11(10)2)36
    (57(48,49)50)18-24(32-27(
    43)33-25(18)42)34(12)5-14
    (37)19(39)15(38)6-51-55(4
    4,45)54-56(46,47)52-7-16-
    20(40)21(41)26(53-16)35-9
    -31-17-22(28)29-8-30-23(1
    7)35/h3-4,8-9,14-16,18-21
    ,26,37-41H,5-7H2,1-2H3,(H
    ,44,45)(H,46,47)(H2,28,29
    ,30)(H,33,42,43)(H,48,49,
    50)/t14-,15+,16+,18-,19-,
    20+,21+,26+/m0/s1;
    WCBOBURWKHIISA-LDVRFEIFSA-N    		 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=
    O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)
    n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[CH]6N(c
    2cc1C)[S](O)(=O)=O; Cc1cc2c(cc1C)N(C3C(=
    O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)OP(=O)(O)
    OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)S(
    =O)(=O)O; Cc1cc2N(C[C@H](O)[C@H](O)[C@H]
    (O)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C
    @H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6
    =NC(=O)NC(=O)[C@H]6N(c2cc1C)[S](O)(=O)=O
    ; O=S(=O)(O)N2c1cc(c(cc1N(C3=NC(=O)NC(=O
    )C23)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC
    6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C; Cc1cc2
    c(cc1C)[N@](C3C(=O)NC(=O)N=C3N2C[C@@H]([
    C@@H]([C@@H](CO[P@](=O)(O)O[P@@](=O)(O)O
    C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5nc
    nc6N)O)O)O)O)O)S(=O)(=O)O    		 (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2,3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-TETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID;
    N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE
    36804 SFE
    ZINC000000054291    		 8 C9 H11 N O2 InChI=1S/C9H11NO2/c10-8(6
    -9(11)12)7-4-2-1-3-5-7/h1
    -5,8H,6,10H2,(H,11,12)/t8
    -/m0/s1;
    UJOYFRCOTPUKAK-QMMMGPOBSA-N    		 c1ccc(cc1)C(CC(=O)O)N; O=C(O)CC(N)c1cccc
    c1; N[CH](CC(O)=O)c1ccccc1; N[C@@H](CC(O
    )=O)c1ccccc1    		 (3S)-3-amino-3-phenylpropanoic acid;
    S-BETA-PHENYLALANINE
    36805 SFF
    CHEMBL2409730
    ZINC000096273925    		 6 C13 H22 N2 O3 S InChI=1S/C13H22N2O3S/c16-
    19(17)12-9-5-4-8-11(12)18
    -13(15-19)14-10-6-2-1-3-7
    -10/h10-12H,1-9H2,(H,14,1
    5)/t11-,12+/m0/s1;
    ZMDVQNCMHSXAPA-NWDGAFQWSA-N    		 O=S2(=O)N=C(OC1C2CCCC1)NC3CCCCC3; C1CCC(
    CC1)NC2=NS(=O)(=O)C3CCCCC3O2; O=[S]1(=O)
    N=C(NC2CCCCC2)O[C@H]3CCCC[C@@H]13; C1CCC
    (CC1)NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2;
    O=[S]1(=O)N=C(NC2CCCCC2)O[CH]3CCCC[CH]1
    3    		 (4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide
    36806 SFG
    CHEMBL1214186
    DB01910
    ZINC000004217451    		 273 C15 H23 N7 O5 InChI=1S/C15H23N7O5/c16-6
    (1-2-7(17)15(25)26)3-8-10
    (23)11(24)14(27-8)22-5-21
    -9-12(18)19-4-20-13(9)22/
    h4-8,10-11,14,23-24H,1-3,
    16-17H2,(H,25,26)(H2,18,1
    9,20)/t6-,7-,8+,10+,11+,1
    4+/m0/s1;
    LMXOHSDXUQEUSF-YECHIGJVSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=
    O)O)N)N)O)O)N; N[CH](CC[CH](N)C(O)=O)C[C
    H]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23;
    N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(O
    )C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3
    O    		 SINEFUNGIN;
    ADENOSYL-ORNITHINE
    36807 SFH 12 C16 H17 N7 O7 S InChI=1S/C16H17N7O7S/c17-
    13-10-14(20-6-19-13)23(7-
    21-10)16-12(25)11(24)9(30
    -16)5-29-31(27,28)22-15(2
    6)8-2-1-3-18-4-8/h1-4,6-7
    ,9,11-12,16,24-25H,5H2,(H
    ,22,26)(H2,17,19,20)/t9-,
    11-,12-,16-/m1/s1;
    LBBNJCOHYSTAJW-UBEDBUPSSA-N    		 C3(n1c2c(nc1)c(N)ncn2)OC(C(C3O)O)COS(NC(
    c4cnccc4)=O)(=O)=O; c1cc(cnc1)C(=O)NS(=O
    )(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O; c1
    cc(cnc1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C
    @H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(
    =O)c4cccnc4)[C@@H](O)[C@H]3O; Nc1ncnc2n(
    cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cc
    cnc4)[CH](O)[CH]3O    		 5'-O-[(pyridine-3-carbonyl)sulfamoyl]adenosine
    36808 SFI
    CHEMBL18797
    ZINC000012404515    		 5 C20 H17 F O2 S InChI=1S/C20H17FO2S/c1-12
    -17(9-13-3-6-15(24-2)7-4-
    13)16-8-5-14(21)10-19(16)
    18(12)11-20(22)23/h3-10H,
    11H2,1-2H3,(H,22,23)/b17-
    9-;
    LFWHFZJPXXOYNR-MFOYZWKCSA-N    		 CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)SC)F)CC(=O)
    O; CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)SC)F)
    CC(=O)O; O=C(O)CC=2c3cc(F)ccc3\C(=C/c1cc
    c(SC)cc1)C=2C; CSc1ccc(cc1)/C=C2/C(=C(CC
    (O)=O)c3cc(F)ccc23)C; CSc1ccc(cc1)C=C2C(
    =C(CC(O)=O)c3cc(F)ccc23)C    		 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid;
    sulindac sulfide
    36809 SFJ
    CHEMBL4128362
    ZINC000068203664    		 7 C11 H17 F2 N O8 InChI=1S/C11H17F2NO8/c1-3
    (16)14-5-7(19)9(12)11(13,
    10(20)21)22-8(5)6(18)4(17
    )2-15/h4-9,15,17-19H,2H2,
    1H3,(H,14,16)(H,20,21)/t4
    -,5-,6-,7-,8-,9-,11-/m1/s
    1;
    HMALKZAXODOYOP-DAXAGCIGSA-N    		 CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(O[CH]1[
    CH](O)[CH](O)CO)C(O)=O; CC(=O)N[C@@H]1[C
    @@H](O)[C@@H](F)[C@@](F)(O[C@H]1[C@H](O)
    [C@H](O)CO)C(O)=O; CC(=O)NC1C(C(C(OC1C(C
    (CO)O)O)(C(=O)O)F)F)O; FC1(OC(C(NC(=O)C)
    C(O)C1F)C(O)C(O)CO)C(=O)O; CC(=O)N[C@@H]
    1[C@H]([C@H]([C@@](O[C@H]1[C@@H]([C@@H](
    CO)O)O)(C(=O)O)F)F)O    		 (2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid;
    (2R,3R,4R,5R,6R)-5-(acetylamino)-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxy lic acid;
    2,3-difluoro-sialic acid;
    5-acetamido-2,3-difluoro-3-hydroxy-6-[1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
    36810 SFK
    CHEMBL3086672    		 1 C15 H21 N O3 InChI=1S/C15H21NO3/c1-11(
    2)8-9-14(17)16-13(15(18)1
    9)10-12-6-4-3-5-7-12/h3-7
    ,11,13H,8-10H2,1-2H3,(H,1
    6,17)(H,18,19)/t13-/m0/s1;
    SNFOUMUDOQSPKF-ZDUSSCGKSA-N    		 CC(C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O; CC
    (C)CCC(=O)N[C@@H](Cc1ccccc1)C(O)=O; O=C(
    O)C(NC(=O)CCC(C)C)Cc1ccccc1; CC(C)CCC(=O
    )NC(Cc1ccccc1)C(=O)O; CC(C)CCC(=O)N[CH](
    Cc1ccccc1)C(O)=O    		 N-(4-methylpentanoyl)-L-phenylalanine
    36811 SFL 1 F4 Sc InChI=1S/4FH.Sc/h4*1H;/q;
    ;;;+3/p-4;
    YVTFRTYUOUJWMQ-UHFFFAOYSA-J    		 F[Sc-](F)(F)F Scandium Tetrafluoride
    36812 SFM
    ZINC000098209398    		 2 C39 H56 N4 O10 InChI=1S/C39H56N4O10/c1-2
    3(2)34-37(50)40-31(22-27-
    11-9-12-28(46)21-27)38(51
    )43-19-10-13-30(42-43)39(
    52)53-33(24(3)18-20-44)15
    -8-6-7-14-32(47)26(5)35(4
    8)29(36(49)41-34)17-16-25
    (4)45/h6-9,11-12,14,18,21
    ,23,26,29-35,42,44,46-48H
    ,10,13,15-17,19-20,22H2,1
    -5H3,(H,40,50)(H,41,49)/b
    8-6+,14-7+,24-18+/t26-,29
    +,30-,31-,32-,33-,34-,35+
    /m0/s1;
    WZVMDDRRINUPRQ-APBCKSDASA-N    		 CC1C(C=CC=CCC(OC(=O)C2CCCN(N2)C(=O)C(NC(
    =O)C(NC(=O)C(C1O)CCC(=O)C)C(C)C)Cc3cccc(
    c3)O)C(=CCO)C)O; CC(C)[CH]1NC(=O)[CH](CC
    C(C)=O)[CH](O)[CH](C)[CH](O)C=CC=CC[CH](
    OC(=O)[CH]2CCC[N](N2)C(=O)[CH](Cc3cccc(O
    )c3)NC1=O)C(C)=CCO; O=C1OC(C(=C/CO)/C)CC
    =CC=CC(O)C(C)C(O)C(C(=O)NC(C(=O)NC(C(=O)
    N2NC1CCC2)Cc3cccc(O)c3)C(C)C)CCC(=O)C; C
    [C@H]1[C@H](/C=C/C=C/C[C@H](OC(=O)[C@@H]
    2CCCN(N2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)
    [C@@H]([C@@H]1O)CCC(=O)C)C(C)C)Cc3cccc(c
    3)O)/C(=C/CO)/C)O; CC(C)[C@@H]1NC(=O)[C@
    H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)/C
    =C/C=C/C[C@H](OC(=O)[C@@H]2CCC[N@](N2)C(
    =O)[C@H](Cc3cccc(O)c3)NC1=O)\C(C)=C\CO    		 (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE;
    ANALOGUE OF MACROLIDE FROM DEGRADED SANGLIFEHRIN A
    36813 SFN 0 H O3 S InChI=1/H2O3S/c1-4(2)3/h4
    H,(H,1,2,3)/p-1/fHO3S/q-1;
    BDHFUVZGWQCTTF-QPDBLXDKCC    		 [O-][SH](=O)=O; [O-]S(=O)=O SULFONATE GROUP
    36814 SFO 2 H3 O3 S InChI=1S/H4O3S/c1-4(2)3/h
    4H2,(H2,1,2,3);
    BESWYMJGRRXSAL-UHFFFAOYSA-N    		 O[SH](=O)O; O[SH](O)=O SULFONIC ACID
    36815 SFP
    DB01999    		 15 C44 H34 N4 O12 S4 InChI=1S/C44H38N4O12S4/c4
    9-61(50,51)29-9-1-25(2-10
    -29)41-33-17-19-35(45-33)
    42(26-3-11-30(12-4-26)62(
    52,53)54)37-21-23-39(47-3
    7)44(28-7-15-32(16-8-28)6
    4(58,59)60)40-24-22-38(48
    -40)43(36-20-18-34(41)46-
    36)27-5-13-31(14-6-27)63(
    55,56)57/h1-24,45,48-60H/
    p-4/b41-33-,41-34-,42-35-
    ,42-37-,43-36-,43-38-,44-
    39-,44-40-;
    OVPFWIRROXFHGQ-LWQDQPMZSA-J    		 c1cc(ccc1c2c3ccc([nH]3)c(c4nc(c(c5ccc([n
    H]5)c(c6nc2C=C6)c7ccc(cc7)S(O)(O)[O-])c8
    ccc(cc8)S(O)(O)[O-])C=C4)c9ccc(cc9)S(O)(
    O)[O-])S(O)(O)[O-]; [O-]S(O)(O)c1ccc(cc1
    )c5c9ccc(c(c7nc(c(c2nc(cc2)c(c3ccc(cc3)S
    ([O-])(O)O)c4nc5C=C4)c6ccc(cc6)S([O-])(O
    )O)C=C7)c8ccc(cc8)S([O-])(O)O)n9; c1c(cc
    c(c1)S([O-])(O)O)/c/2c\3/nc(/c(c/4\[nH]/
    c(c(\c5n/c(c(\c6[nH]c2cc6)/c7ccc(cc7)S([
    O-])(O)O)/C=C5)/c8ccc(cc8)S([O-])(O)O)/c
    c4)/c9ccc(cc9)S([O-])(O)O)C=C3; O[S](O)(
    [O-])c1ccc(cc1)c2c3[nH]c(cc3)c(c4ccc(cc4
    )[S](O)(O)[O-])c5ccc(n5)c(c6[nH]c(cc6)c(
    c7ccc(cc7)[S](O)(O)[O-])c8ccc2n8)c9ccc(c
    c9)[S](O)(O)[O-]    		 5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHINE
    36816 SFQ
    ZINC000004757062    		 3 C13 H10 I N O4 S InChI=1S/C13H10INO4S/c14-
    9-5-7-10(8-6-9)20(18,19)1
    5-12-4-2-1-3-11(12)13(16)
    17/h1-8,15H,(H,16,17);
    PLJIQKJMJAHNRG-UHFFFAOYSA-N    		 Ic1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)O; c1c
    cc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(cc2)I; OC
    (=O)c1ccccc1N[S](=O)(=O)c2ccc(I)cc2    		 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid
    36817 SFR
    ZINC000103556459    		 8 C12 H17 N O6 S InChI=1S/C12H17NO6S/c1-5(
    14)7(11(15)16)10-13-8(12(
    17)18)9(20-10)6-3-2-4-19-
    6/h5-7,10,13-14H,2-4H2,1H
    3,(H,15,16)(H,17,18)/t5-,
    6-,7-,10-/m1/s1;
    CGJDLFMMMJEANA-DAGMQNCNSA-N    		 C[C@H]([C@H]([C@@H]1NC(=C(S1)[C@H]2CCCO2
    )C(=O)O)C(=O)O)O; OC(=O)C(C1NC(C(O)=O)=C
    (S1)C2OCCC2)C(O)C; CC(C(C1NC(=C(S1)C2CCC
    O2)C(=O)O)C(=O)O)O; C[CH](O)[CH]([CH]1NC
    (=C(S1)[CH]2CCCO2)C(O)=O)C(O)=O; C[C@@H]
    (O)[C@H]([C@@H]1NC(=C(S1)[C@H]2CCCO2)C(O
    )=O)C(O)=O    		 (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid;
    FAROPENEM, unbound, hydrolyzed form
    36818 SFS 16 Fe4 Se4 InChI=1S/4Fe.4HSe/h;;;;4*
    1H;
    HSQOKLBIIKAQNG-UHFFFAOYSA-N    		 [Fe]12[Se]3[Fe]4[Se]1[Fe]5[Se]2[Fe]3[Se]
    45; [Fe]1[Se][Fe][Se]1.[Fe]2[Se][Fe][Se]
    2    		 Fe4-Se4 cluster
    36819 SFT
    DB04780
    ZINC000096006133    		 2 C48 H93 N O12 S InChI=1S/C48H93NO12S/c1-3
    -5-7-9-11-13-15-17-18-19-
    20-21-22-23-25-27-29-31-3
    3-35-37-42(52)47(55)49-40
    (41(51)36-34-32-30-28-26-
    24-16-14-12-10-8-6-4-2)39
    -59-48-45(54)46(61-62(56,
    57)58)44(53)43(38-50)60-4
    8/h34,36,40-46,48,50-54H,
    3-33,35,37-39H2,1-2H3,(H,
    49,55)(H,56,57,58)/b36-34
    +/t40-,41+,42+,43+,44-,45
    +,46-,48+/m0/s1;
    QTTLKKFUOJQIRB-JOLIRYOJSA-N    		 CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H]
    (CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)
    O)OS(=O)(=O)O)O)[C@@H](\C=C\CCCCCCCCCCCC
    C)O)O; O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)C
    (O)CCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCC
    CCCCCCCC)C1O)CO; CCCCCCCCCCCCCCCCCCCCCC[
    CH](O)C(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)
    [CH](O[S](O)(=O)=O)[CH]1O)[CH](O)C=CCCCC
    CCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCC[C@@H](
    O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](
    O)[C@H](O[S](O)(=O)=O)[C@H]1O)[C@H](O)\C
    =C\CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCC
    C(C(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)
    O)O)C(C=CCCCCCCCCCCCCC)O)O    		 SULFOGALACTOCERAMIDE;
    SULFATIDE
    36820 SFU 49 C7 H14 O4 Se InChI=1S/C7H14O4Se/c1-3-4
    (8)5(9)6(10)7(11-3)12-2/h
    3-10H,1-2H3/t3-,4+,5+,6-,
    7-/m0/s1;
    VHTNTJQSKJZERS-XUVCUMPTSA-N    		 C[Se][C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)
    [C@@H]1O; C[C@H]1[C@H]([C@H]([C@@H]([C@@
    H](O1)[Se]C)O)O)O; C[Se][CH]1O[CH](C)[CH
    ](O)[CH](O)[CH]1O; CC1C(C(C(C(O1)[Se]C)O
    )O)O; OC1C(O)C(O)C(OC1[Se]C)C    		 methyl 1-seleno-alpha-L-fucopyranoside;
    METHYL 6-DEOXY-1-SELENO-ALPHA-L-GALACTOPYRANOSIDE;
    methyl 1-seleno-alpha-L-fucoside;
    methyl 1-seleno-L-fucoside;
    methyl 1-seleno-fucoside
    36821 SFV 1 C10 H18 N3 O12 P3 InChI=1S/C10H18N3O12P3/c1
    1-8-1-2-13(10(15)12-8)9-3
    -6(14)7(24-9)4-23-28(21,2
    2)25-27(19,20)5-26(16,17)
    18/h1-2,6-7,9,14H,3-5H2,(
    H,19,20)(H,21,22)(H2,11,1
    2,15)(H2,16,17,18)/t6-,7+
    ,9+/m0/s1;
    YHOBQJYELBYSJU-LKEWCRSYSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO
    P(=O)(O)OP(=O)(CP(=O)(O)O)O)O; NC1=NC(=O
    )N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[
    P](O)(=O)C[P](O)(O)=O)O2; C1C(C(OC1N2C=C
    C(=NC2=O)N)COP(=O)(O)OP(=O)(CP(=O)(O)O)O
    )O; NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@
    H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O
    2    		 [[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methylphosphonic acid
    36822 SFW 1 C17 H13 F3 N2 InChI=1S/C17H13F3N2/c1-12
    -7-8-15(14(11-12)17(18,19
    )20)22-10-9-21-16(22)13-5
    -3-2-4-6-13/h2-11H,1H3;
    UBEVGQDCLDVUPA-UHFFFAOYSA-N    		 Cc1ccc(n2ccnc2c3ccccc3)c(c1)C(F)(F)F; Cc
    1ccc(c(c1)C(F)(F)F)n2ccnc2c3ccccc3    		 1-[4-methyl-2-(trifluoromethyl)phenyl]-2-phenyl-imidazole
    36823 SFX
    CHEMBL1169388
    DB08544
    ZINC000001530637    		 3 C17 H18 F3 N O InChI=1S/C17H18F3NO/c1-21
    -12-11-16(13-5-3-2-4-6-13
    )22-15-9-7-14(8-10-15)17(
    18,19)20/h2-10,16,21H,11-
    12H2,1H3/t16-/m0/s1;
    RTHCYVBBDHJXIQ-INIZCTEOSA-N    		 CNCC[CH](Oc1ccc(cc1)C(F)(F)F)c2ccccc2; C
    NCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F; CNCC[
    C@@H](c1ccccc1)Oc2ccc(cc2)C(F)(F)F; CNCC
    [C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2; FC(F
    )(F)c2ccc(OC(c1ccccc1)CCNC)cc2    		 (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;
    Fluoxetine
    36824 SFY
    CHEMBL700
    DB00891
    ZINC000000002105    		 12 C11 H11 N3 O2 S InChI=1S/C11H11N3O2S/c12-
    9-4-6-10(7-5-9)17(15,16)1
    4-11-3-1-2-8-13-11/h1-8H,
    12H2,(H,13,14);
    GECHUMIMRBOMGK-UHFFFAOYSA-N    		 O=S(=O)(Nc1ncccc1)c2ccc(N)cc2; Nc1ccc(cc
    1)[S](=O)(=O)Nc2ccccn2; c1ccnc(c1)NS(=O)
    (=O)c2ccc(cc2)N    		 4-amino-N-(pyridin-2-yl)benzenesulfonamide;
    Sulfapyridine
    36825 SG0 1 C13 H17 N3 O2 S InChI=1S/C13H17N3O2S/c1-6
    (2)18-9-4-3-7(13(16)17)8-
    5-10(12(14)15)19-11(8)9/h
    3-6,13,17H,16H2,1-2H3,(H3
    ,14,15)/t13-/m1/s1;
    AHQCRVYDVIFTJY-CYBMUJFWSA-N    		 [H]/N=C(\c1cc2c(ccc(c2s1)OC(C)C)[C@H](N)
    O)/N; CC(C)Oc1ccc([C@H](N)O)c2cc(sc12)C(
    N)=N; CC(C)Oc1ccc([CH](N)O)c2cc(sc12)C(N
    )=N; CC(C)Oc1ccc(c2c1sc(c2)C(=N)N)C(N)O    		 4-[(~{R})-azanyl(oxidanyl)methyl]-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
    36826 SG1
    CHEMBL121291
    DB04394
    ZINC000004016411    		 1 C10 H11 N3 O5 S InChI=1S/C10H11N3O5S/c11-
    19(17,18)7-3-4-8(9(6-7)13
    (15)16)12-5-1-2-10(12)14/
    h3-4,6H,1-2,5H2,(H2,11,17
    ,18);
    FPCPYSKJIRSWIG-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(N2CCCC2=O)c(c1)[N+]([O
    -])=O; O=S(=O)(c1cc(c(cc1)N2C(=O)CCC2)[N
    +]([O-])=O)N; c1cc(c(cc1S(=O)(=O)N)[N+](
    =O)[O-])N2CCCC2=O    		 3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE
    36827 SG2
    CHEMBL334167
    DB03294    		 1 C8 H8 N2 O3 S2 InChI=1S/C8H8N2O3S2/c1-10
    -7-3-2-5(15(9,12)13)4-6(7
    )8(11)14-10/h2-4H,1H3,(H2
    ,9,12,13);
    DFPYCCVFXMWMJM-UHFFFAOYSA-N    		 O=S(=O)(c1cc2C(=O)SN(c2cc1)C)N; CN1SC(=O
    )c2cc(ccc12)[S](N)(=O)=O; CN1c2ccc(cc2C(
    =O)S1)S(=O)(=O)N    		 1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-SULFONIC ACID AMIDE
    36828 SG3 1 C6 H12 F O5 P InChI=1S/C6H12FO5P/c1-6(7
    ,4-8)5(9)2-3-13(10,11)12/
    h2-3,5,8-9H,4H2,1H3,(H2,1
    0,11,12)/t5-,6+/m1/s1;
    FDKJTMXXMPIUAL-RITPCOANSA-N    		 C[C](F)(CO)[CH](O)C=C[P](O)(O)=O; C[C@](
    F)(CO)[C@H](O)/C=C/[P](O)(O)=O; O=P(O)(O
    )/C=C/C(O)C(F)(C)CO; CC(CO)(C(C=CP(=O)(O
    )O)O)F; C[C@](CO)([C@@H](C=CP(=O)(O)O)O)
    F    		 [(1E,3R,4S)-4-FLUORO-3,5-DIHYDROXY-4-METHYLPENT-1-EN-1-YL]PHOSPHONIC ACID
    36829 SG4
    ZINC000098209400    		 1 C10 H17 N O10 S InChI=1S/C10H17NO10S/c1-4
    (12)19-8-6(3-18-22(11,16)
    17)21-10(15)7(14)9(8)20-5
    (2)13/h6-10,14-15H,3H2,1-
    2H3,(H2,11,16,17)/t6-,7-,
    8-,9-,10+/m1/s1;
    XQYNJXXCRGRITM-IGORNWKESA-N    		 CC(=O)OC1C(OC(C(C1OC(=O)C)O)O)COS(=O)(=O
    )N; CC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([
    C@H]1OC(=O)C)O)O)COS(=O)(=O)N; CC(=O)O[C
    H]1[CH](O)[CH](O)O[CH](CO[S](N)(=O)=O)[C
    H]1OC(C)=O; CC(=O)O[C@@H]1[C@@H](O)[C@@H
    ](O)O[C@H](CO[S](N)(=O)=O)[C@H]1OC(C)=O;
    O=S(=O)(OCC1OC(O)C(O)C(OC(=O)C)C1OC(=O)
    C)N    		 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose;
    3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucose;
    3,4-di-O-acetyl-6-O-sulfamoyl-D-glucose;
    3,4-di-O-acetyl-6-O-sulfamoyl-glucose
    36830 SG5
    ZINC000098209401    		 1 C15 H25 N O11 S InChI=1S/C15H25NO11S/c1-4
    -9(17)25-12-8(7-23-28(16,
    21)22)24-15(20)14(27-11(1
    9)6-3)13(12)26-10(18)5-2/
    h8,12-15,20H,4-7H2,1-3H3,
    (H2,16,21,22)/t8-,12-,13+
    ,14-,15+/m1/s1;
    TUQHVAPJYYJQSN-WMNSZERYSA-N    		 CCC(=O)O[CH]1[CH](O)O[CH](CO[S](N)(=O)=O
    )[CH](OC(=O)CC)[CH]1OC(=O)CC; CCC(=O)OC1
    C(OC(C(C1OC(=O)CC)OC(=O)CC)O)COS(=O)(=O)
    N; CCC(=O)O[C@H]1[C@@H](O)O[C@H](CO[S](N
    )(=O)=O)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC;
    O=S(=O)(OCC1OC(O)C(OC(=O)CC)C(OC(=O)CC)
    C1OC(=O)CC)N; CCC(=O)O[C@@H]1[C@H](O[C@@
    H]([C@@H]([C@H]1OC(=O)CC)OC(=O)CC)O)COS(
    =O)(=O)N    		 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucopyranose;
    2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucose;
    2,3,4-tri-O-propanoyl-6-O-sulfamoyl-D-glucose;
    2,3,4-tri-O-propanoyl-6-O-sulfamoyl-glucose
    36831 SG6
    ZINC000098209402    		 1 C8 H15 N O9 S InChI=1S/C8H15NO9S/c1-3(1
    0)17-7-4(2-16-19(9,14)15)
    18-8(13)6(12)5(7)11/h4-8,
    11-13H,2H2,1H3,(H2,9,14,1
    5)/t4-,5-,6-,7+,8+/m1/s1;
    FXBYYANFSLVRSY-YQXRAVKXSA-N    		 CC(=O)O[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C
    O[S](N)(=O)=O; CC(=O)O[C@@H]1[C@H](O)[C@
    @H](O)[C@@H](O)O[C@@H]1CO[S](N)(=O)=O; C
    C(=O)OC1C(OC(C(C1O)O)O)COS(=O)(=O)N; CC(
    =O)O[C@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O
    )O)COS(=O)(=O)N; O=S(=O)(OCC1OC(O)C(O)C(
    O)C1OC(=O)C)N    		 4-O-acetyl-6-O-sulfamoyl-alpha-D-galactopyranose;
    4-O-acetyl-6-O-sulfamoyl-alpha-D-galactose;
    4-O-acetyl-6-O-sulfamoyl-D-galactose;
    4-O-acetyl-6-O-sulfamoyl-galactose
    36832 SG7
    ZINC000098209403    		 1 C10 H17 N O10 S InChI=1S/C10H17NO10S/c1-4
    (12)19-8-6(3-18-22(11,16)
    17)21-10(15)7(14)9(8)20-5
    (2)13/h6-10,14-15H,3H2,1-
    2H3,(H2,11,16,17)/t6-,7+,
    8-,9-,10+/m1/s1;
    XQYNJXXCRGRITM-ZOZBQHSOSA-N    		 CC(=O)OC1C(OC(C(C1OC(=O)C)O)O)COS(=O)(=O
    )N; CC(=O)O[C@@H]1[C@H](O[C@@H]([C@H]([C
    @H]1OC(=O)C)O)O)COS(=O)(=O)N; CC(=O)O[CH
    ]1[CH](O)[CH](O)O[CH](CO[S](N)(=O)=O)[CH
    ]1OC(C)=O; CC(=O)O[C@@H]1[C@H](O)[C@@H](
    O)O[C@H](CO[S](N)(=O)=O)[C@H]1OC(C)=O; O
    =S(=O)(OCC1OC(O)C(O)C(OC(=O)C)C1OC(=O)C)
    N    		 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannopyranose;
    3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannose;
    3,4-di-O-acetyl-6-O-sulfamoyl-D-mannose;
    3,4-di-O-acetyl-6-O-sulfamoyl-mannose
    36833 SG8 1 C28 H26 Cl F2 N3 O S InChI=1S/C28H26ClF2N3OS/c
    1-32-20-5-7-21(8-6-20)34(
    16-17-3-2-4-19(15-17)18-1
    1-13-33-14-12-18)28(35)27
    -25(29)24-22(30)9-10-23(3
    1)26(24)36-27/h2-4,9-15,2
    0-21,32H,5-8,16H2,1H3/t20
    -,21-;
    RXZDWPYJFCAZCW-MEMLXQNLSA-N    		 CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccnc
    c3)C(=O)c4sc5c(F)ccc(F)c5c4Cl; CNC1CCC(C
    C1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5c(cc
    c(c5s4)F)F)Cl; CN[CH]1CC[CH](CC1)N(Cc2cc
    cc(c2)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4C
    l; Fc1ccc(F)c2sc(c(Cl)c12)C(=O)N(C3CCC(N
    C)CC3)Cc5cccc(c4ccncc4)c5    		 3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide
    36834 SG9 1 C63 H95 Cl O21 InChI=1S/C63H95ClO21/c1-3
    3(19-42(67)18-17-35(3)64)
    20-53-55(72)57-39(7)58(79
    -53)59(73)63(75)31-51(70)
    37(5)52(85-63)16-14-12-13
    -15-44-22-43(68)27-61(81-
    44)29-47(76-11)23-45(82-6
    1)25-50(69)38(6)56(78-41(
    9)66)36(4)34(2)21-49-28-6
    0(10,74)32-62(84-49)30-48
    (77-40(8)65)24-46(83-62)2
    6-54(71)80-57/h13,15,17-1
    8,36-39,42-49,51-53,55-59
    ,67-68,70,72-75H,1-3,12,1
    4,16,19-32H2,4-11H3/b15-1
    3-,18-17+/t36-,37-,38-,39
    -,42-,43+,44+,45+,46-,47+
    ,48+,49+,51+,52-,53-,55-,
    56+,57-,58-,59+,60+,61-,6
    2-,63-/m1/s1;
    ICXJVZHDZFXYQC-XKQUEHJYSA-N    		 CO[CH]1C[CH]2CC(=O)[CH](C)[CH](OC(C)=O)[
    CH](C)C(=C)C[CH]3C[C](C)(O)C[C]4(C[CH](C
    [CH](CC(=O)O[CH]5[CH](C)[CH](O[CH](CC(=C
    )C[CH](O)C=CC(Cl)=C)[CH]5O)[CH](O)[C]6(O
    )C[CH](O)[CH](C)[CH](CCCC=C[CH]7C[CH](O)
    C[C](C1)(O2)O7)O6)O4)OC(C)=O)O3; CC1C2CC
    CC=CC3CC(CC4(O3)CC(CC(O4)CC(=O)C(C(C(C(=
    C)CC5CC(CC6(O5)CC(CC(O6)CC(=O)OC7C(C(C(C
    (O2)(CC1O)O)O)OC(C7O)CC(=C)CC(C=CC(=C)Cl
    )O)C)OC(=O)C)(C)O)C)OC(=O)C)C)OC)O; CO[C
    @H]1C[C@H]2CC(=O)[C@@H](C)[C@@H](OC(C)=O
    )[C@H](C)C(=C)C[C@H]3C[C@](C)(O)C[C@@]4(
    C[C@H](C[C@H](CC(=O)O[C@@H]5[C@@H](C)[C@
    @H](O[C@H](CC(=C)C[C@H](O)/C=C/C(Cl)=C)[
    C@H]5O)[C@H](O)[C@@]6(O)C[C@H](O)[C@@H](
    C)[C@@H](CCC\C=C/[C@H]7C[C@H](O)C[C@](C1
    )(O2)O7)O6)O4)OC(C)=O)O3; C[C@H]1[C@H]2C
    CC/C=C\[C@H]3C[C@@H](C[C@]4(O3)C[C@H](C[
    C@H](O4)CC(=O)[C@H]([C@H]([C@@H](C(=C)C[
    C@H]5C[C@](C[C@]6(O5)C[C@H](C[C@@H](O6)C
    C(=O)O[C@@H]7[C@H]([C@H]([C@@H]([C@](O2)
    (C[C@@H]1O)O)O)O[C@@H]([C@H]7O)CC(=C)C[C
    @@H](/C=C/C(=C)Cl)O)C)OC(=O)C)(C)O)C)OC(
    =O)C)C)OC)O    		 Spongistatin-1
    36835 SGA
    DB01818
    ZINC000005829868    		 18 C6 H12 O9 S InChI=1S/C6H12O9S/c7-1-2-
    3(8)5(15-16(11,12)13)4(9)
    6(10)14-2/h2-10H,1H2,(H,1
    1,12,13)/t2-,3+,4-,5+,6-/
    m1/s1;
    HHRMGTRTCHNCRO-FDROIEKHSA-N    		 O=S(=O)(OC1C(O)C(OC(O)C1O)CO)O; OC[CH]1O
    [CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O;
    OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[S](O
    )(=O)=O)[C@H]1O; C(C1C(C(C(C(O1)O)O)OS(=
    O)(=O)O)O)O; C([C@@H]1[C@@H]([C@@H]([C@H
    ]([C@@H](O1)O)O)OS(=O)(=O)O)O)O    		 3-O-sulfo-beta-D-galactopyranose;
    O3-SULFONYLGALACTOSE;
    3-O-sulfo-beta-D-galactose;
    3-O-sulfo-D-galactose;
    3-O-sulfo-galactose
    36836 SGB
    ZINC000058650096    		 0 C7 H16 N O5 P InChI=1S/C7H16NO5P/c1-5(2
    )13-14(3,11)12-4-6(8)7(9)
    10/h5-6H,4,8H2,1-3H3,(H,9
    ,10)/t6-,14-/m0/s1;
    RQYSKTURKPPJTP-MDAAJZPYSA-N    		 CC(C)O[P@](=O)(C)OC[C@@H](C(=O)O)N; CC(C
    )OP(=O)(C)OCC(C(=O)O)N; CC(C)O[P@@](C)(=
    O)OC[C@H](N)C(O)=O; CC(C)O[P](C)(=O)OC[C
    H](N)C(O)=O; O=P(OCC(N)C(=O)O)(OC(C)C)C    		 O-[(S)-METHYL(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE
    36837 SGC
    DB03584    		 65 C6 H12 O5 S InChI=1S/C6H12O5S/c7-1-2-
    5(12)3(8)4(9)6(10)11-2/h2
    -10,12H,1H2/t2-,3-,4-,5-,
    6-/m1/s1;
    KGSURTOFVLAWDC-QZABAPFNSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)
    O)O)S)O; OC[C@H]1O[C@@H](O)[C@H](O)[C@@H
    ](O)[C@@H]1S; OC1C(S)C(OC(O)C1O)CO; C(C1
    C(C(C(C(O1)O)O)O)S)O; OC[CH]1O[CH](O)[CH
    ](O)[CH](O)[CH]1S    		 4-thio-beta-D-glucopyranose;
    4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE;
    4-thio-beta-D-glucose;
    4-thio-D-glucose;
    4-thio-glucose
    36838 SGD
    CHEMBL1159476    		 3 C6 H12 O5 S InChI=1S/C6H12O5S/c7-3-2(
    1-12)11-6(10)5(9)4(3)8/h2
    -10,12H,1H2/t2-,3-,4+,5-,
    6+/m1/s1;
    OMLRWUJGVBOYQP-DVKNGEFBSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)S; OC1C(O)C(OC(O)
    C1O)CS; O[C@H]1O[C@H](CS)[C@@H](O)[C@H](
    O)[C@H]1O; O[CH]1O[CH](CS)[CH](O)[CH](O)
    [CH]1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H
    ](O1)O)O)O)O)S    		 6-thio-alpha-D-glucopyranose;
    6-thio-alpha-D-glucose;
    6-thio-D-glucose;
    6-thio-glucose
    36839 SGE
    CHEMBL465678
    ZINC000000895645    		 2 C20 H15 N O4 InChI=1S/C20H15NO4/c1-21-
    8-15-12(4-5-16-20(15)25-1
    0-22-16)13-3-2-11-6-17-18
    (24-9-23-17)7-14(11)19(13
    )21/h2-7H,8-10H2,1H3;
    CIUHLXZTZWTVFL-UHFFFAOYSA-N    		 CN1Cc2c(ccc3c2OCO3)-c4c1c5cc6c(cc5cc4)OC
    O6; C[N@@]1Cc2c(ccc3c2OCO3)-c4c1c5cc6c(c
    c5cc4)OCO6; CN1Cc2c3OCOc3ccc2c4ccc5cc6OC
    Oc6cc5c14    		 13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine
    36840 SGF
    ZINC000064633940    		 5 C24 H47 N O10 S InChI=1S/C24H47NO10S/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-15-19(27)18(25)17-33
    -24-22(29)23(35-36(30,31)
    32)21(28)20(16-26)34-24/h
    14-15,18-24,26-29H,2-13,1
    6-17,25H2,1H3,(H,30,31,32
    )/b15-14+/t18-,19+,20+,21
    -,22+,23-,24+/m0/s1;
    BXSULSOCJNTUJS-YTBMLWRQSA-N    		 O=S(=O)(O)OC1C(O)C(OC(OCC(N)C(O)/C=C/CCC
    CCCCCCCCCC)C1O)CO; CCCCCCCCCCCCCC=C[CH](
    O)[CH](N)CO[CH]1O[CH](CO)[CH](O)[CH](O[S
    ](O)(=O)=O)[CH]1O; CCCCCCCCCCCCCC=CC(C(C
    OC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)N)O; CC
    CCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@
    H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O
    )O)N)O; CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H
    ](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S
    ](O)(=O)=O)[C@H]1O    		 (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside;
    Sphingosine-1-galactoside-3-sulfate
    36841 SGG
    CHEMBL455185
    ZINC000031393671    		 3 C18 H22 Cl2 N O3 P InChI=1S/C18H22Cl2NO3P/c1
    -13(15-7-8-17(19)18(20)9-
    15)21-10-16(22)12-25(23,2
    4)11-14-5-3-2-4-6-14/h2-9
    ,13,16,21-22H,10-12H2,1H3
    ,(H,23,24)/t13-,16-/m0/s1;
    ZODSPDOOCZZEIM-BBRMVZONSA-N    		 CC(c1ccc(c(c1)Cl)Cl)NCC(CP(=O)(Cc2ccccc2
    )O)O; C[C@H](NC[C@H](O)C[P](O)(=O)Cc1ccc
    cc1)c2ccc(Cl)c(Cl)c2; C[C@@H](c1ccc(c(c1
    )Cl)Cl)NC[C@@H](CP(=O)(Cc2ccccc2)O)O; C[
    CH](NC[CH](O)C[P](O)(=O)Cc1ccccc1)c2ccc(
    Cl)c(Cl)c2    		 [(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid
    36842 SGH 1 C17 H13 F3 N2 InChI=1S/C17H13F3N2/c1-12
    -7-8-14(11-15(12)17(18,19
    )20)22-10-9-21-16(22)13-5
    -3-2-4-6-13/h2-11H,1H3;
    WGIXOUDUFXBHSC-UHFFFAOYSA-N    		 Cc1ccc(cc1C(F)(F)F)n2ccnc2c3ccccc3 1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenyl-imidazole
    36843 SGI
    ZINC000002556352    		 2 C9 H11 N O2 InChI=1S/C9H11NO2/c10-9(1
    2)6-3-7-1-4-8(11)5-2-7/h1
    -2,4-5,11H,3,6H2,(H2,10,1
    2);
    OEHZEBOCZWCVMK-UHFFFAOYSA-N    		 NC(=O)CCc1ccc(O)cc1; O=C(N)CCc1ccc(O)cc1
    ; c1cc(ccc1CCC(=O)N)O    		 3-(4-hydroxyphenyl)propanamide
    36844 SGJ 1 C6 H13 N O3 S InChI=1S/C6H13NO3S/c8-2-3
    -6(11)5(10)4(9)1-7-3/h3-1
    1H,1-2H2/t3-,4+,5-,6-/m1/
    s1;
    NSHHSUUKQHDEOL-JGWLITMVSA-N    		 C1C(C(C(C(N1)CO)S)O)O; OC[CH]1NC[CH](O)[
    CH](O)[CH]1S; OC[C@H]1NC[C@H](O)[C@@H](O
    )[C@@H]1S; C1[C@@H]([C@H]([C@@H]([C@H](N
    1)CO)S)O)O    		 1,4-dideoxy-4-thio-nojirimycin
    36845 SGK
    ZINC000021953256    		 0 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c11-8(
    12)6-9-5-7-3-1-2-4-10-7/h
    1-4,9H,5-6H2,(H,11,12);
    MDMCWJVDDJDEGI-UHFFFAOYSA-N    		 OC(=O)CNCc1ccccn1; c1ccnc(c1)CNCC(=O)O 2-(pyridin-2-ylmethylamino)ethanoic acid
    36846 SGL
    DB01684    		 2 C3 H8 O3 S InChI=1S/C3H8O3S/c4-1-3(5
    )2-7-6/h3-6H,1-2H2/t3-/m1
    /s1;
    DLQCXFUWHQZWJQ-GSVOUGTGSA-N    		 C([C@H](CSO)O)O; OC[CH](O)CSO; OCC(O)CSO
    ; C(C(CSO)O)O; OC[C@@H](O)CSO    		 1-HYDROXY-1-THIO-GLYCEROL
    36847 SGM
    DB03864
    ZINC000003860581    		 0 C3 H8 O2 S InChI=1S/C3H8O2S/c4-1-3(5
    )2-6/h3-6H,1-2H2/t3-/m1/s
    1;
    PJUIMOJAAPLTRJ-GSVOUGTGSA-N    		 C([C@H](CS)O)O; OC[CH](O)CS; OCC(O)CS; O
    C[C@@H](O)CS; C(C(CS)O)O    		 MONOTHIOGLYCEROL
    36848 SGN
    DB03959    		 169 C6 H13 N O11 S2 InChI=1S/C6H13NO11S2/c8-4
    -2(1-17-20(14,15)16)18-6(
    10)3(5(4)9)7-19(11,12)13/
    h2-10H,1H2,(H,11,12,13)(H
    ,14,15,16)/t2-,3-,4-,5-,6
    +/m1/s1;
    DQTRACMFIGDHSN-UKFBFLRUSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N
    S(=O)(=O)O)O)O)OS(=O)(=O)O; O[CH]1O[CH](
    CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O
    )(=O)=O; C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)
    O)OS(=O)(=O)O; O=S(=O)(O)OCC1OC(O)C(NS(=
    O)(=O)O)C(O)C1O; O[C@H]1O[C@H](CO[S](O)(
    =O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)
    =O    		 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose;
    N,O6-DISULFO-GLUCOSAMINE;
    6-O-sulfo-N-sulfo-alpha-D-glucosamine;
    2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucose;
    2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose;
    2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose
    36849 SGO
    CHEMBL5286485
    ZINC000012886278    		 1 C22 H25 N O3 InChI=1S/C22H25NO3/c1-15-
    6-9-18(10-7-15)20(14-22(2
    5)26)23-21(24)13-16-8-11-
    17-4-2-3-5-19(17)12-16/h6
    -12,20H,2-5,13-14H2,1H3,(
    H,23,24)(H,25,26)/t20-/m0
    /s1;
    IRCYEUOLXYXORC-FQEVSTJZSA-N    		 Cc1ccc(cc1)[C@H](CC(O)=O)NC(=O)Cc2ccc3CC
    CCc3c2; Cc1ccc(cc1)C(CC(=O)O)NC(=O)Cc2cc
    c3c(c2)CCCC3; Cc1ccc(cc1)[CH](CC(O)=O)NC
    (=O)Cc2ccc3CCCCc3c2; Cc1ccc(cc1)[C@H](CC
    (=O)O)NC(=O)Cc2ccc3c(c2)CCCC3    		 (3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid
    36850 SGP
    DB03178    		 9 C10 H12 N5 O6 P S InChI=1S/C10H12N5O6PS/c11
    -10-13-7-4(8(17)14-10)12-
    2-15(7)9-6-5(3(1-16)19-9)
    20-22(18,23)21-6/h2-3,5-6
    ,9,16H,1H2,(H,18,23)(H3,1
    1,13,14,17)/t3-,5-,6-,9-,
    22+/m1/s1;
    QZEROIIFJLCOOE-FHIGPPGSSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH]4
    O[P](O)(=S)O[CH]34; NC1=Nc2n(cnc2C(=O)N1
    )[C@@H]3O[C@H](CO)[C@H]4O[P@](O)(=S)O[C@
    @H]34; S=P1(OC2C(OC(C2O1)CO)n3c4N=C(N)NC
    (=O)c4nc3)O; c1nc2c(n1[C@H]3[C@H]4[C@@H]
    ([C@H](O3)CO)O[P@](=S)(O4)O)N=C(NC2=O)N;
    c1nc2c(n1C3C4C(C(O3)CO)OP(=S)(O4)O)N=C(
    NC2=O)N    		 GUANOSINE-2',3'-CYCLOPHOSPHOROTHIOATE
    36851 SGR
    ZINC000058638782    		 0 C4 H11 N2 O5 P InChI=1S/C4H11N2O5P/c1-10
    -12(6,9)11-2-3(5)4(7)8/h3
    H,2,5H2,1H3,(H2,6,9)(H,7,
    8)/t3-,12+/m0/s1;
    SQHZWLBEEDRWJP-UCWKHXCOSA-N    		 O=P(OC)(OCC(N)C(=O)O)N; COP(=O)(N)OCC(C(
    =O)O)N; CO[P@](=O)(N)OC[C@@H](C(=O)O)N;
    CO[P@@](N)(=O)OC[C@H](N)C(O)=O; CO[P](N)
    (=O)OC[CH](N)C(O)=O    		 O-[(R)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE
    36852 SGS
    ZINC000004095571    		 0 C17 H22 O10 InChI=1S/C17H22O10/c1-24-
    9-5-8(6-10(25-2)13(9)20)3
    -4-12(19)27-17-16(23)15(2
    2)14(21)11(7-18)26-17/h3-
    6,11,14-18,20-23H,7H2,1-2
    H3/b4-3+/t11-,14-,15+,16-
    ,17+/m1/s1;
    XRKBRPFTFKKHEF-DGDBGZAXSA-N    		 COc1cc(cc(c1O)OC)C=CC(=O)OC2C(C(C(C(O2)C
    O)O)O)O; COc1cc(cc(c1O)OC)\C=C\C(=O)O[C@
    H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
    ; COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@
    @H](O)[C@H](O)[C@H]2O)cc(OC)c1O; COc1cc(
    C=CC(=O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH
    ]2O)cc(OC)c1O; O=C(OC1OC(C(O)C(O)C1O)CO)
    \C=C\c2cc(OC)c(O)c(OC)c2    		 (E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLATE;
    1-O-SINAPOYL-BETA-D-GLUCOSE
    36853 SGT 1 C10 H16 N5 O12 P3 S InChI=1S/C10H16N5O12P3S/c
    11-10-13-8-7(9(31)14-10)1
    2-3-15(8)6-1-4(16)5(25-6)
    2-24-29(20,21)27-30(22,23
    )26-28(17,18)19/h3-6,16H,
    1-2H2,(H,20,21)(H,22,23)(
    H2,17,18,19)(H3,11,13,14,
    31)/t4-,5+,6+/m0/s1;
    BXZRFHUVVWIHMV-KVQBGUIXSA-N    		 P(=O)(O)(O)OP(OP(=O)(O)OCC1OC(CC1O)n2cnc
    3C(=S)NC(=Nc23)N)(O)=O; NC1=Nc2n(cnc2C(=
    S)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=S
    )N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)O3; c1nc2c(n1C3CC(
    C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C
    (NC2=S)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC
    2=S)N    		 2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione
    36854 SGU 1 C5 H10 O3 InChI=1S/C5H10O3/c1-4-2-3
    -5(6,7)8-4/h4,6-7H,2-3H2,
    1H3/t4-/m0/s1;
    MGKWNPVXYGZJRN-BYPYZUCNSA-N    		 C[C@H]1CCC(O1)(O)O; CC1CCC(O)(O)O1; CC1C
    CC(O1)(O)O; C[C@H]1CCC(O)(O)O1; C[CH]1CC
    C(O)(O)O1    		 (5S)-5-methyloxolane-2,2-diol
    36855 SGV
    CHEMBL101892
    ZINC000004217438    		 16 C12 H15 N5 O5 InChI=1S/C12H15N5O5/c13-9
    -6-4(10(14)21)1-17(11(6)1
    6-3-15-9)12-8(20)7(19)5(2
    -18)22-12/h1,3,5,7-8,12,1
    8-20H,2H2,(H2,14,21)(H2,1
    3,15,16)/t5-,7-,8-,12-/m1
    /s1;
    OBZJZDHRXBKKTJ-JTFADIMSSA-N    		 c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C(=O)
    N; O=C(c2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
    )N; NC(=O)c1cn([CH]2O[CH](CO)[CH](O)[CH]
    2O)c3ncnc(N)c13; c1c(c2c(ncnc2n1[C@H]3[C
    @@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N; NC
    (=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]
    2O)c3ncnc(N)c13    		 SANGIVAMYCIN;
    4-amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
    36856 SGW
    ZINC000146260947    		 2 C16 H12 Cl N O2 InChI=1S/C16H12ClNO2/c1-2
    0-15-4-2-3-12-13(15)9-14(
    18-16(12)19)10-5-7-11(17)
    8-6-10/h2-9H,1H3,(H,18,19
    );
    HOGRHKSROKQSOE-UHFFFAOYSA-N    		 Clc3ccc(C2=Cc1c(cccc1OC)C(=O)N2)cc3; COc
    1cccc2c1C=C(NC2=O)c3ccc(cc3)Cl; COc1cccc
    2C(=O)NC(=Cc12)c3ccc(Cl)cc3    		 3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2H)-one
    36857 SGX
    ZINC000058638783    		 0 C4 H11 N2 O5 P InChI=1S/C4H11N2O5P/c1-10
    -12(6,9)11-2-3(5)4(7)8/h3
    H,2,5H2,1H3,(H2,6,9)(H,7,
    8)/t3-,12-/m0/s1;
    SQHZWLBEEDRWJP-CMEQDNRLSA-N    		 O=P(OC)(OCC(N)C(=O)O)N; COP(=O)(N)OCC(C(
    =O)O)N; CO[P@](N)(=O)OC[C@H](N)C(O)=O; C
    OP(=O)(N)OC[C@@H](C(=O)O)N; CO[P](N)(=O)
    OC[CH](N)C(O)=O    		 O-[(S)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE
    36858 SGZ
    ZINC000039248410    		 0 C12 H10 O InChI=1S/C12H10O/c13-9-8-
    11-6-3-5-10-4-1-2-7-12(10
    )11/h1-7,9H,8H2;
    CCHAJZURXPPHJU-UHFFFAOYSA-N    		 O=CCc1cccc2ccccc12; c1ccc2c(c1)cccc2CC=O 2-naphthalen-1-ylethanal
    36859 SH0
    ZINC000263620907    		 4 C42 H52 N4 O16 InChI=1S/C42H52N4O16/c1-4
    1(17-39(59)60)23(5-9-35(5
    1)52)29-14-27-21(11-37(55
    )56)19(3-7-33(47)48)25(43
    -27)13-26-20(4-8-34(49)50
    )22(12-38(57)58)28(44-26)
    15-31-42(2,18-40(61)62)24
    (6-10-36(53)54)30(46-31)1
    6-32(41)45-29/h14-16,19,2
    1,23-26,30,45-46H,3-13,17
    -18H2,1-2H3,(H,47,48)(H,4
    9,50)(H,51,52)(H,53,54)(H
    ,55,56)(H,57,58)(H,59,60)
    (H,61,62)/b29-14-,31-15-,
    32-16-/t19-,21-,23+,24+,2
    5+,26-,30+,41-,42-/m0/s1;
    PTDGOSZHGZMQAZ-IIRIWOCESA-N    		 C[C]1(CC(O)=O)[CH](CCC(O)=O)[CH]2NC1=CC3
    =N[CH](C[CH]4N=C(C=C5NC(=C2)[C](C)(CC(O)
    =O)[CH]5CCC(O)=O)[CH](CC(O)=O)[CH]4CCC(O
    )=O)C(=C3CC(O)=O)CCC(O)=O; C[C@@]\1([C@@
    H](C2/C=C\3/[C@@]([C@@H](/C(=C/C4=N[C@H]
    (C[C@H]5C(=C(C(=N5)/C=C1\N2)CC(=O)O)CCC(
    =O)O)[C@H]([C@@H]4CC(=O)O)CCC(=O)O)/N3)C
    CC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O; C[C
    @]/1(CC(O)=O)[C@H](CCC(O)=O)[C@@H]\2NC/1
    =C/C3=N[C@@H](C[C@H]4N=C(/C=C/5NC(=C\2)\
    [C@@](C)(CC(O)=O)[C@@H]/5CCC(O)=O)[C@@H]
    (CC(O)=O)[C@@H]4CCC(O)=O)C(=C3CC(O)=O)CC
    C(O)=O; CC1(C(C2C=C3C(C(C(=CC4=NC(CC5C(=
    C(C(=N5)C=C1N2)CC(=O)O)CCC(=O)O)C(C4CC(=
    O)O)CCC(=O)O)N3)CCC(=O)O)(C)CC(=O)O)CCC(
    =O)O)CC(=O)O; O=C(O)CCC1=C(C2=NC1CC5N=C(
    C=C4NC(=CC3NC(=C2)C(C)(C3CCC(=O)O)CC(=O)
    O)C(CC(=O)O)(C)C4CCC(=O)O)C(CC(=O)O)C5CC
    C(=O)O)CC(=O)O    		 3,3',3'',3'''-[(1R,2S,3S,4S,7S,8S,11S,12S,13S,16S,19S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-1,2,3,4,7,8,11,12,13,16,19,20,22,24-tetradecahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate;
    Sirohydrochlorin
    36860 SH1
    ZINC000016051599    		 1 C20 H34 N6 O6 S InChI=1S/C20H34N6O6S/c1-1
    4(18(29)25-16(12-27)8-5-1
    0-23-20(21)22)24-19(30)17
    (13-28)26-33(31,32)11-9-1
    5-6-3-2-4-7-15/h2-4,6-7,1
    4,16-17,26-28H,5,8-13H2,1
    H3,(H,24,30)(H,25,29)(H4,
    21,22,23)/t14-,16-,17+/m0
    /s1;
    RWZMJXITHWDHNE-BHYGNILZSA-N    		 O=C(NC(CCC/N=C(\N)N)CO)C(NC(=O)C(NS(=O)(
    =O)CCc1ccccc1)CO)C; CC(C(=O)NC(CCCN=C(N)
    N)CO)NC(=O)C(CO)NS(=O)(=O)CCc1ccccc1; C[
    C@H](NC(=O)[C@@H](CO)N[S](=O)(=O)CCc1ccc
    cc1)C(=O)N[C@H](CO)CCCN=C(N)N; C[C@@H](C
    (=O)N[C@@H](CCCN=C(N)N)CO)NC(=O)[C@@H](C
    O)NS(=O)(=O)CCc1ccccc1; C[CH](NC(=O)[CH]
    (CO)N[S](=O)(=O)CCc1ccccc1)C(=O)N[CH](CO
    )CCCN=C(N)N    		 N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINOMETHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-ALANINAMIDE
    36861 SH2
    ZINC000098209405    		 2 C18 H26 N2 O6 InChI=1S/C18H26N2O6/c1-18
    (2,10-21)16(23)17(24)20-8
    -6-15(22)19-7-5-12-3-4-13
    -14(9-12)26-11-25-13/h3-4
    ,9,16,21,23H,5-8,10-11H2,
    1-2H3,(H,19,22)(H,20,24)/
    t16-/m0/s1;
    WTOXXQQUHIAOIP-INIZCTEOSA-N    		 CC(C)(CO)C(C(=O)NCCC(=O)NCCc1ccc2c(c1)OC
    O2)O; CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCc1c
    cc2c(c1)OCO2)O; CC(C)(CO)[CH](O)C(=O)NCC
    C(=O)NCCc1ccc2OCOc2c1; CC(C)(CO)[C@@H](O
    )C(=O)NCCC(=O)NCCc1ccc2OCOc2c1; O=C(NCCC
    (=O)NCCc1ccc2OCOc2c1)C(O)C(C)(C)CO    		 (R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
    36862 SH3
    ZINC000098209406    		 16 C18 H27 N2 O9 P InChI=1S/C18H27N2O9P/c1-1
    8(2,10-29-30(24,25)26)16(
    22)17(23)20-8-6-15(21)19-
    7-5-12-3-4-13-14(9-12)28-
    11-27-13/h3-4,9,16,22H,5-
    8,10-11H2,1-2H3,(H,19,21)
    (H,20,23)(H2,24,25,26)/t1
    6-/m0/s1;
    OQCPPROGRWYIDC-INIZCTEOSA-N    		 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCc1cc
    c2c(c1)OCO2)O; CC(C)(CO[P](O)(O)=O)[CH](
    O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1; CC(C)(C
    OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCc1ccc2c
    (c1)OCO2)O; CC(C)(CO[P](O)(O)=O)[C@@H](O
    )C(=O)NCCC(=O)NCCc1ccc2OCOc2c1; O=P(O)(O
    )OCC(C)(C)C(O)C(=O)NCCC(=O)NCCc1ccc2OCOc
    2c1    		 N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    36863 SH4
    DB08545    		 2 C17 H19 N O4 P InChI=1S/C17H20NO4P/c1-13
    (16-6-4-3-5-7-16)22-23(20
    ,21)12-15-8-10-17(11-9-15
    )18-14(2)19/h3-11,13H,12H
    2,1-2H3,(H,18,19)(H,20,21
    )/p-1/t13-/m0/s1;
    YPTMOJMDCPUCJT-ZDUSSCGKSA-M    		 C[C@H](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1)
    c2ccccc2; C[CH](O[P]([O-])(=O)Cc1ccc(NC(
    C)=O)cc1)c2ccccc2; CC(c1ccccc1)OP(=O)(Cc
    2ccc(cc2)NC(=O)C)[O-]; C[C@@H](c1ccccc1)
    OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]; O=C(Nc1c
    cc(cc1)CP([O-])(=O)OC(c2ccccc2)C)C    		 (1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE;
    (1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE
    36864 SH5 2 C18 H27 Br N5 O8 P InChI=1S/C18H27BrN5O8P/c1
    9-7-5-3-1-2-4-6-12(25)32-
    33(28,29)30-8-11-14(26)15
    (27)18(31-11)24-10-23-13-
    16(20)21-9-22-17(13)24/h9
    -11,14-15,18,26-27H,1-8H2
    ,(H,28,29)(H2,20,21,22)/t
    11-,14-,15-,18-/m1/s1;
    UBTOIYSSWKLJCN-XKLVTHTNSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OC(=O)CCCCCCCBr)O)O)N;
    Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    C(=O)CCCCCCCBr)[CH](O)[CH]3O; BrCCCCCCCC
    (=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O
    )C3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P
    ](O)(=O)OC(=O)CCCCCCCBr)[C@@H](O)[C@H]3O
    ; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O
    )OC(=O)CCCCCCCBr)O)O)N    		 5'-O-[(S)-[(8-bromooctanoyl)oxy](hydroxy)phosphoryl]adenosine
    36865 SH6
    ZINC000002504410    		 1 C8 H15 Br O2 InChI=1S/C8H15BrO2/c9-7-5
    -3-1-2-4-6-8(10)11/h1-7H2
    ,(H,10,11);
    BKJFDZSBZWHRNH-UHFFFAOYSA-N    		 C(CCCC(=O)O)CCCBr; OC(=O)CCCCCCCBr; O=C(
    O)CCCCCCCBr    		 8-bromooctanoic acid
    36866 SH7
    CHEMBL383153
    ZINC000013676449    		 13 C17 H11 Cl O4 InChI=1S/C17H11ClO4/c1-10
    -5-6-15-11(7-10)8-14(17(2
    0)22-15)16(19)21-13-4-2-3
    -12(18)9-13/h2-9H,1H3;
    BZDNWZYKPRTPIF-UHFFFAOYSA-N    		 Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3
    ; Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c
    3)Cl    		 (3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate
    36867 SH8
    CHEMBL577123
    ZINC000002023765    		 14 C11 H8 O4 InChI=1S/C11H8O4/c1-6-2-3
    -9-7(4-6)5-8(10(12)13)11(
    14)15-9/h2-5H,1H3,(H,12,1
    3);
    FJICLQQBBFWGMZ-UHFFFAOYSA-N    		 Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)O; Cc1ccc2O
    C(=O)C(=Cc2c1)C(O)=O    		 6-methyl-2-oxidanylidene-chromene-3-carboxylic acid
    36868 SH9 1 C11 H12 N2 O S InChI=1S/C11H12N2OS/c1-2-
    14-8-4-3-5-9-7(8)6-10(15-
    9)11(12)13/h3-6H,2H2,1H3,
    (H3,12,13);
    LOIXMYZGPMLLIW-UHFFFAOYSA-N    		 CCOc1cccc2c1cc(s2)C(=N)N; [H]/N=C(\c1cc2
    c(cccc2s1)OCC)/N; CCOc1cccc2sc(cc12)C(N)
    =N    		 4-ethoxy-1-benzothiophene-2-carboximidamide
    36869 SHA
    CHEMBL309339
    DB03819
    ZINC000018169763    		 8 C7 H7 N O3 InChI=1S/C7H7NO3/c9-6-4-2
    -1-3-5(6)7(10)8-11/h1-4,9
    ,11H,(H,8,10);
    HBROZNQEVUILML-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)NO)O; O=C(c1ccccc1O)NO;
    ONC(=O)c1ccccc1O    		 SALICYLHYDROXAMIC ACID
    36870 SHB
    CHEMBL490226
    ZINC000004336491    		 0 C7 H12 O7 InChI=1S/C7H12O7/c1-13-7(
    12)5-3(9)2(8)4(10)6(11)14
    -5/h2-6,8-11H,1H3/t2-,3+,
    4+,5-,6+/m0/s1;
    DICCNWCUKCYGNF-SXUWKVJYSA-N    		 COC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)
    [C@H]1O; COC(=O)[C@@H]1[C@@H]([C@@H]([C@
    H]([C@@H](O1)O)O)O)O; O=C(OC)C1OC(O)C(O)
    C(O)C1O; COC(=O)C1C(C(C(C(O1)O)O)O)O; CO
    C(=O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O    		 methyl beta-D-galactopyranuronate
    36871 SHC 0 C9 H19 N O2 S InChI=1S/C9H19NO2S/c1-2-3
    -4-5-6-13-7-8(10)9(11)12/
    h8H,2-7,10H2,1H3,(H,11,12
    )/t8-/m0/s1;
    NALKEWMBCJKRLB-QMMMGPOBSA-N    		 CCCCCCSC[C@@H](C(=O)O)N; CCCCCCSCC(C(=O)
    O)N; CCCCCCSC[CH](N)C(O)=O; CCCCCCSC[C@H
    ](N)C(O)=O; O=C(O)C(N)CSCCCCCC    		 S-HEXYLCYSTEINE
    36872 SHD
    ZINC000004097151    		 2 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3-,4-,5+,6+/m
    1/s1;
    WQZGKKKJIJFFOK-TVIMKVIFSA-N    		 C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O
    )O)O)O; C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH]
    1O[CH](O)[CH](O)[CH](O)[CH]1O; OC1C(O)C(
    OC(O)C1O)CO; OC[C@H]1O[C@H](O)[C@@H](O)[
    C@H](O)[C@@H]1O    		 alpha-D-altropyranose;
    alpha-D-altrose;
    D-altrose;
    altrose
    36873 SHF
    CHEMBL1235931
    DB02239
    ZINC000000586584    		 12 C5 H8 O3 InChI=1S/C5H8O3/c1-4(6)2-
    3-5(7)8/h2-3H2,1H3,(H,7,8
    );
    JOOXCMJARBKPKM-UHFFFAOYSA-N    		 CC(=O)CCC(=O)O; CC(=O)CCC(O)=O; O=C(C)CC
    C(=O)O    		 LAEVULINIC ACID;
    LEVULINIC ACID
    36874 SHG
    CHEMBL1235932
    ZINC000004329335    		 26 C6 H11 F O5 InChI=1S/C6H11FO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1H2/t2-,3-,4-,5-
    ,6-/m1/s1;
    ZCXUVYAZINUVJD-QZABAPFNSA-N    		 C(C1C(C(C(C(O1)O)F)O)O)O; OC[C@H]1O[C@@H
    ](O)[C@H](F)[C@@H](O)[C@@H]1O; OC[CH]1O[
    CH](O)[CH](F)[CH](O)[CH]1O; C([C@@H]1[C@
    H]([C@@H]([C@H]([C@@H](O1)O)F)O)O)O; FC1
    C(O)C(O)C(OC1O)CO    		 2-deoxy-2-fluoro-beta-D-glucopyranose;
    2-deoxy-2-fluoro-beta-D-glucose;
    2-deoxy-2-fluoro-D-glucose;
    2-deoxy-2-fluoro-glucose
    36875 SHH
    CHEMBL98
    DB02546
    ZINC000001543873    		 37 C14 H20 N2 O3 InChI=1S/C14H20N2O3/c17-1
    3(15-12-8-4-3-5-9-12)10-6
    -1-2-7-11-14(18)16-19/h3-
    5,8-9,19H,1-2,6-7,10-11H2
    ,(H,15,17)(H,16,18);
    WAEXFXRVDQXREF-UHFFFAOYSA-N    		 ONC(=O)CCCCCCC(=O)Nc1ccccc1; c1ccc(cc1)N
    C(=O)CCCCCCC(=O)NO; O=C(Nc1ccccc1)CCCCCC
    C(=O)NO    		 OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE;
    SAHA
    36876 SHI
    DB01664    		 7 C6 H8 N2 O4 InChI=1S/C6H8N2O4/c7-4(6(
    10)11)1-3-2-12-8-5(3)9/h2
    ,4H,1,7H2,(H,8,9)(H,10,11
    )/t4-/m0/s1;
    ZKLGQYGPVBFAQQ-BYPYZUCNSA-N    		 O=C(O)C(N)Cc1conc1O; c1c(c(no1)O)CC(C(=O
    )O)N; N[CH](Cc1conc1O)C(O)=O; c1c(c(no1)
    O)C[C@@H](C(=O)O)N; N[C@@H](Cc1conc1O)C(
    O)=O    		 (S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID;
    (S)-DES-ME-AMPA
    36877 SHL 4 C7 H6 O5 InChI=1S/C7H6O5/c1-3-6(9)
    4(8)2-5(12-3)7(10)11/h2,9
    H,1H3,(H,10,11);
    ANRPPKUCFMTTIH-UHFFFAOYSA-N    		 O=C1C=C(OC(=C1O)C)C(=O)O; CC1=C(C(=O)C=C
    (O1)C(=O)O)O; CC1=C(O)C(=O)C=C(O1)C(O)=O    		 5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid;
    Comenic acid
    36878 SHM
    DB03112
    ZINC000005851657    		 4 C11 H18 N2 O3 S InChI=1S/C11H18N2O3S/c14-
    9(15)5-3-1-2-4-8-10-7(6-1
    7-8)12-11(16)13-10/h7-8,1
    0H,1-6H2,(H,14,15)(H2,12,
    13,16)/t7-,8-,10-/m0/s1;
    CUIOUBJXOZHWNJ-NRPADANISA-N    		 OC(=O)CCCCC[CH]1SC[CH]2NC(=O)N[CH]12; C1
    [C@H]2[C@@H]([C@@H](S1)CCCCCC(=O)O)NC(=O
    )N2; O=C1NC2C(SCC2N1)CCCCCC(=O)O; C1C2C(
    C(S1)CCCCCC(=O)O)NC(=O)N2; OC(=O)CCCCC[C
    @@H]1SC[C@@H]2NC(=O)N[C@H]12    		 HOMOBIOTIN;
    6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-HEXANOIC ACID
    36879 SHN 6 C42 H46 N4 O16 InChI=1S/C42H46N4O16/c1-4
    1(17-39(59)60)23(5-9-35(5
    1)52)29-14-27-21(11-37(55
    )56)19(3-7-33(47)48)25(43
    -27)13-26-20(4-8-34(49)50
    )22(12-38(57)58)28(44-26)
    15-31-42(2,18-40(61)62)24
    (6-10-36(53)54)30(46-31)1
    6-32(41)45-29/h13-16,23-2
    4,44-45H,3-12,17-18H2,1-2
    H3,(H,47,48)(H,49,50)(H,5
    1,52)(H,53,54)(H,55,56)(H
    ,57,58)(H,59,60)(H,61,62)
    /b25-13-,29-14-,31-15-,32
    -16-/t23?,24?,41-,42-/m0/
    s1;
    KWIZRXMMFRBUML-OWSSXZAMSA-N    		 CC1(/c/2c/c3n/c(c\c4c(c(c([nH]4)cc5nc(/c
    c(\[nH]2)/C1CCC(=O)O)C(=C5CCC(=O)O)CC(=O
    )O)CCC(=O)O)CC(=O)O)/C(C3CCC(=O)O)(C)CC(
    =O)O)CC(=O)O; C[C@]1(CC(O)=O)[C@H](CCC(O
    )=O)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)c(CC
    (O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C
    @@](C)(CC(O)=O)[C@@H]3CCC(O)=O; CC1(c2cc
    3nc(cc4c(c(c([nH]4)cc5nc(cc([nH]2)C1CCC(
    =O)O)C(=C5CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=
    O)O)C(C3CCC(=O)O)(C)CC(=O)O)CC(=O)O; C[C
    ]1(CC(O)=O)[CH](CCC(O)=O)c2[nH]c1cc3nc(c
    c4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(
    CCC(O)=O)c4CC(O)=O)[C](C)(CC(O)=O)[CH]3C
    CC(O)=O; C4(C)(c5cc1nc(c(c1CC(O)=O)CCC(O
    )=O)cc2C(=C(c(n2)cc3nc(C(C)(C3CCC(=O)O)C
    C(O)=O)cc(C4CCC(O)=O)n5)CC(O)=O)CCC(=O)O
    )CC(O)=O    		 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
    36880 SHO
    CHEMBL1205948
    DB04781
    ZINC000001529525    		 1 C5 H10 O3 InChI=1S/C5H10O3/c6-4-2-1
    -3-5(7)8/h6H,1-4H2,(H,7,8
    );
    PHOJOSOUIAQEDH-UHFFFAOYSA-N    		 OCCCCC(O)=O; O=C(O)CCCCO; C(CCO)CC(=O)O 5-HYDROXYLAEVULINIC ACID;
    5-HYDROXYPENTANOIC ACID
    36881 SHP
    DB02675
    ZINC000064437282    		 0 C20 H29 N O13 InChI=1S/C20H29NO13/c21-1
    1(18(29)30)7-1-3-8(4-2-7)
    31-20-17(15(27)13(25)10(6
    -23)33-20)34-19-16(28)14(
    26)12(24)9(5-22)32-19/h1-
    4,9-17,19-20,22-28H,5-6,2
    1H2,(H,29,30)/t9-,10-,11+
    ,12-,13-,14+,15+,16+,17+,
    19-,20+/m1/s1;
    PHPOPZGUOBMSPZ-QHJSCRBTSA-N    		 N[CH](C(O)=O)c1ccc(O[CH]2O[CH](CO)[CH](O
    )[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](
    O)[CH]3O)cc1; c1cc(ccc1C(C(=O)O)N)OC2C(C
    (C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O; c
    1cc(ccc1[C@@H](C(=O)O)N)O[C@@H]2[C@H]([C
    @H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]
    ([C@H]([C@@H]([C@H](O3)CO)O)O)O; N[C@H](
    C(O)=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[
    C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)
    [C@H](O)[C@@H]3O)cc1; O=C(O)C(N)c3ccc(OC
    2OC(C(O)C(O)C2OC1OC(CO)C(O)C(O)C1O)CO)cc
    3    		 (4-HYDROXYMALTOSEPHENYL)GLYCINE
    36882 SHR
    DB04207
    ZINC000001532666    		 9 C11 H20 N2 O6 InChI=1S/C11H20N2O6/c12-7
    (10(16)17)3-1-2-6-13-8(11
    (18)19)4-5-9(14)15/h7-8,1
    3H,1-6,12H2,(H,14,15)(H,1
    6,17)(H,18,19)/t7-,8-/m0/
    s1;
    ZDGJAHTZVHVLOT-YUMQZZPRSA-N    		 N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)
    =O; C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](
    C(=O)O)N; O=C(O)C(N)CCCCNC(C(=O)O)CCC(=O
    )O; C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N;
    N[CH](CCCCN[CH](CCC(O)=O)C(O)=O)C(O)=O    		 N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID
    36883 SHT
    ZINC000038321463    		 15 C13 H24 N O10 P S3 InChI=1S/C13H24NO10PS3/c1
    -10(24-25(18,19)20)12(13(
    16)17)14-11(15)6-4-2-3-5-
    7-26-27-8-9-28(21,22)23/h
    4,6,10,12H,2-3,5,7-9H2,1H
    3,(H,14,15)(H,16,17)(H2,1
    8,19,20)(H,21,22,23)/b6-4
    +/t10-,12+/m1/s1;
    CVQZOMWKHKTFCZ-UIALCFJWSA-N    		 C[CH](O[P](O)(O)=O)[CH](NC(=O)C=CCCCCSSC
    C[S](O)(=O)=O)C(O)=O; CC(C(C(=O)O)NC(=O)
    C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O; C[C@H]
    ([C@@H](C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O
    )O)OP(=O)(O)O; C[C@@H](O[P](O)(O)=O)[C@H
    ](NC(=O)/C=C/CCCCSSCC[S](O)(=O)=O)C(O)=O
    ; O=S(=O)(O)CCSSCCCC\C=C\C(=O)NC(C(=O)O)
    C(OP(=O)(O)O)C    		 O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE
    36884 SHU
    CHEMBL222824
    ZINC000100036983    		 1 C7 H10 O4 InChI=1S/C7H10O4/c1-5(8)4
    -6(9)2-3-7(10)11/h2-4H2,1
    H3,(H,10,11);
    WYEPBHZLDUPIOD-UHFFFAOYSA-N    		 CC(=O)CC(=O)CCC(O)=O; CC(=O)CC(=O)CCC(=O
    )O; O=C(CC(=O)C)CCC(=O)O    		 4,6-DIOXOHEPTANOIC ACID;
    SUCCINYLACETONE
    36885 SHV
    CHEMBL320358
    DB02938
    ZINC000001577199    		 5 C7 H14 O2 InChI=1S/C7H14O2/c1-2-3-4
    -5-6-7(8)9/h2-6H2,1H3,(H,
    8,9);
    MNWFXJYAOYHMED-UHFFFAOYSA-N    		 CCCCCCC(O)=O; O=C(O)CCCCCC; CCCCCCC(=O)O HEPTANOIC ACID
    36886 SHW
    ZINC000058661075    		 1 C19 H37 N2 O9 P S InChI=1S/C19H37N2O9PS/c1-
    4-5-6-7-14(22)12-16(24)32
    -11-10-20-15(23)8-9-21-18
    (26)17(25)19(2,3)13-30-31
    (27,28)29/h14,17,22,25H,4
    -13H2,1-3H3,(H,20,23)(H,2
    1,26)(H2,27,28,29)/t14-,1
    7-/m1/s1;
    FOTLWMVULALMIY-RHSMWYFYSA-N    		 CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](
    C(C)(C)COP(=O)(O)O)O)O; CCCCC[CH](O)CC(=
    O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O
    )(O)=O; CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCN
    C(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O; O=C(
    SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)
    CC(O)CCCCC; CCCCCC(CC(=O)SCCNC(=O)CCNC(=
    O)C(C(C)(C)COP(=O)(O)O)O)O    		 S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctanethioate
    36887 SHX
    ZINC000098209409    		 1 C19 H18 Cl N5 O InChI=1S/C19H18ClN5O/c1-1
    2-16(20)19(25-18(23-12)14
    -9-5-6-10-22-14)24-15(17(
    21)26)11-13-7-3-2-4-8-13/
    h2-10,15H,11H2,1H3,(H2,21
    ,26)(H,23,24,25)/t15-/m1/
    s1;
    SELSGPMCFPHSDG-OAHLLOKOSA-N    		 Cc1nc(nc(N[C@H](Cc2ccccc2)C(N)=O)c1Cl)c3
    ccccn3; Cc1nc(nc(N[CH](Cc2ccccc2)C(N)=O)
    c1Cl)c3ccccn3; Cc1c(c(nc(n1)c2ccccn2)N[C
    @H](Cc3ccccc3)C(=O)N)Cl; Cc1c(c(nc(n1)c2
    ccccn2)NC(Cc3ccccc3)C(=O)N)Cl; O=C(N)C(N
    c1nc(nc(c1Cl)C)c2ncccc2)Cc3ccccc3    		 Nalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-D-phenylalaninamide
    36888 SHY
    DB08546
    ZINC000016051594    		 1 C24 H24 N4 O5 InChI=1S/C24H24N4O5/c25-2
    2(26)14-4-2-13(3-5-14)21-
    20-19(16-8-15(29)10-27(16
    )21)23(30)28(24(20)31)9-1
    2-1-6-17-18(7-12)33-11-32
    -17/h1-7,15-16,19-21,29H,
    8-11H2,(H3,25,26)/t15-,16
    +,19+,20+,21+/m1/s1;
    CETLUACQMGBMFH-ZALSBGIRSA-N    		 NC(=N)c1ccc(cc1)[CH]2[CH]3[CH]([CH]4C[CH
    ](O)CN24)C(=O)N(Cc5ccc6OCOc6c5)C3=O; O=C
    1N(C(=O)C4C1C(c2ccc(C(=[N@H])N)cc2)N3CC(
    O)CC34)Cc5ccc6OCOc6c5; NC(=N)c1ccc(cc1)[
    C@H]2[C@@H]3[C@H]([C@@H]4C[C@@H](O)CN24)
    C(=O)N(Cc5ccc6OCOc6c5)C3=O; [H]/N=C(\c1c
    cc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2C[
    C@@H](C4)O)C(=O)N(C3=O)Cc5ccc6c(c5)OCO6)
    /N; [H]N=C(c1ccc(cc1)C2C3C(C4N2CC(C4)O)C
    (=O)N(C3=O)Cc5ccc6c(c5)OCO6)N    		 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE
    36889 SI0 1 C26 H37 Cu N6 O5 S InChI=1S/C26H36N6O2S.Cu.H
    2O2.H2O/c33-24(10-2-1-9-2
    3-25-22(19-35-23)30-26(34
    )31-25)29-15-18-32(16-11-
    20-7-3-5-13-27-20)17-12-2
    1-8-4-6-14-28-21;;1-2;/h3
    -8,13-14,22-23,25H,1-2,9-
    12,15-19H2,(H,29,33)(H2,3
    0,31,34);;1-2H;1H2/q;+2;;
    /p-2/t22-,23-,25-;;;/m0..
    ./s1;
    SVQNDSDGGJXXHV-GPELIKAGSA-L    		 [Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC(C
    CCCC5C6C(CS5)NC(N6)=O)=O)(O)OO; O.OO[Cu]
    .O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(
    CCc3ccccn3)CCc4ccccn4; C1C[N]2(CCC3=CC=C
    C=[N]3[Cu]2([N]4=C1C=CC=C4)([O])OO)CCNC(
    =O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6;
    O.OO[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N
    [C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4; C1C[
    N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)
    ([O])OO)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6    		 [N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappaO)hydroxycopper
    36890 SI1
    ZINC000016051596    		 1 C18 H29 N5 O5 S InChI=1S/C18H29N5O5S/c1-3
    -4-9-29(27,28)23-15(11-24
    )18(26)22-12(2)17(25)21-1
    0-13-5-7-14(8-6-13)16(19)
    20/h5-8,12,15,23-24H,3-4,
    9-11H2,1-2H3,(H3,19,20)(H
    ,21,25)(H,22,26)/t12-,15+
    /m0/s1;
    GDNHYCQJIXDFDC-SWLSCSKDSA-N    		 CCCC[S](=O)(=O)N[CH](CO)C(=O)N[CH](C)C(=
    O)NCc1ccc(cc1)C(N)=N; [H]N=C(c1ccc(cc1)C
    NC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)CCCC)N; C
    CCC[S](=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C
    (=O)NCc1ccc(cc1)C(N)=N; O=S(=O)(NC(C(=O)
    NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)C)CO)CCCC
    ; [H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=
    O)[C@@H](CO)NS(=O)(=O)CCCC)/N    		 N-(BUTYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZYL}-L-ALANINAMIDE
    36891 SI2 0 C11 H19 N O9 InChI=1/C11H19NO9/c1-4(14
    )12-7-5(15)2-11(20,10(18)
    19)21-9(7)8(17)6(16)3-13/
    h5-9,13,15-17,20H,2-3H2,1
    H3,(H,12,14)(H,18,19)/t5-
    ,6+,7+,8+,9+,11?/m0/s1/f/
    h12,18H;
    SQVRNKJHWKZAKO-LBHWZUEKDS    		 CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)
    [CH](O)CO)C(O)=O; CC(=O)NC1C(CC(OC1C(C(C
    O)O)O)(C(=O)O)O)O; CC(=O)N[C@@H]1[C@H](C
    [C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)
    O)O)O; O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)
    C)C(O)C1; CC(=O)N[C@@H]1[C@@H](O)C[C@@](
    O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O    		 O-SIALIC ACID (CHAIR CONFORMATION)
    36892 SI3
    CHEMBL2105945
    DB11797
    ZINC000004214715    		 7 C11 H19 N O9 InChI=1S/C11H19NO9/c1-4(1
    4)12-8(5(15)2-6(16)11(20)
    21)10(19)9(18)7(17)3-13/h
    5,7-10,13,15,17-19H,2-3H2
    ,1H3,(H,12,14)(H,20,21)/t
    5-,7+,8+,9+,10+/m0/s1;
    KBGAYAKRZNYFFG-BOHATCBPSA-N    		 O=C(O)C(=O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO
    ; CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H
    ]([C@@H]([C@@H](CO)O)O)O; CC(=O)N[CH]([C
    H](O)CC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)C
    O; CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)
    O)O; CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)
    [C@@H](O)[C@H](O)[C@H](O)CO    		 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid;
    N-acetylneuraminic acid, ketone form
    36893 SI4 1 C27 H38 Cu N6 O2 S InChI=1S/C27H38N6O2S.Cu/c
    34-25(11-2-1-10-24-26-23(
    20-36-24)31-27(35)32-26)3
    0-16-7-17-33(18-12-21-8-3
    -5-14-28-21)19-13-22-9-4-
    6-15-29-22;/h3-6,8-9,14-1
    5,23-24,26H,1-2,7,10-13,1
    6-20H2,(H,30,34)(H2,31,32
    ,35);/t23-,24-,26-;/m0./s
    1;
    NPWCVTSEWPDIKA-PEOCGFDUSA-N    		 [Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H
    ]12)NCCCN(CCc3ccccn3)CCc4ccccn4; C1C[N]2
    (CCC3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCN
    C(=O)CCCCC5C6C(CS5)NC(=O)N6; C1C[N]2(CCC
    3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCNC(=O
    )CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; [C
    u].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCC
    CN(CCc3ccccn3)CCc4ccccn4    		 [CuII(biot-pr-dpea)]2+
    36894 SI5
    CHEMBL3422238
    ZINC000146161986    		 5 C17 H18 F2 N4 O S InChI=1S/C17H18F2N4OS/c1-
    23-7-10(6-21-23)15-4-11-8
    -25-16(20)22-17(11,9-24-1
    5)13-3-2-12(18)5-14(13)19
    /h2-3,5-7,11,15H,4,8-9H2,
    1H3,(H2,20,22)/t11-,15+,1
    7-/m0/s1;
    JYDYMWJEZLKIBS-CXMBCZLWSA-N    		 Cn1cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c
    4ccc(cc4F)F)N; Cn1cc(cn1)[CH]2C[CH]3CSC(
    =N[C]3(CO2)c4ccc(F)cc4F)N; Cn1cc(cn1)C2C
    C3CSC(=NC3(CO2)c4ccc(cc4F)F)N; Fc1ccc(c(
    F)c1)C42N=C(SCC4CC(OC2)c3cn(nc3)C)N; Cn1
    cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4cc
    c(F)cc4F)N    		 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
    36895 SI6
    CHEMBL3422239
    ZINC000230498999    		 4 C16 H16 F2 N4 O S InChI=1S/C16H16F2N4OS/c17
    -11-1-2-12(13(18)4-11)16-
    8-23-14(9-5-20-21-6-9)3-1
    0(16)7-24-15(19)22-16/h1-
    2,4-6,10,14H,3,7-8H2,(H2,
    19,22)(H,20,21)/t10-,14+,
    16-/m0/s1;
    KLYAOLDBWRAAEM-JJMVLAAESA-N    		 c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=
    N3)N)c4c[nH]nc4; Fc1ccc(c(F)c1)C42N=C(SC
    C4CC(OC2)c3cnnc3)N; NC1=N[C]2(CO[CH](C[C
    H]2CS1)c3c[nH]nc3)c4ccc(F)cc4F; c1cc(c(c
    c1F)F)C23COC(CC2CSC(=N3)N)c4c[nH]nc4; NC
    1=N[C@]2(CO[C@H](C[C@H]2CS1)c3c[nH]nc3)c
    4ccc(F)cc4F    		 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
    36896 SI7 1 C26 H36 Cu N6 O3 S InChI=1S/C26H36N6O2S.Cu.H
    2O/c33-24(10-2-1-9-23-25-
    22(19-35-23)30-26(34)31-2
    5)29-15-18-32(16-11-20-7-
    3-5-13-27-20)17-12-21-8-4
    -6-14-28-21;;/h3-8,13-14,
    22-23,25H,1-2,9-12,15-19H
    2,(H,29,33)(H2,30,31,34);
    ;1H2/q;+1;/p-1/t22-,23-,2
    5-;;/m0../s1;
    VJQJBNZBGSOUKA-HRKQCRCBSA-M    		 O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12
    )NCCN(CCc3ccccn3)CCc4ccccn4; C1C[N]2(CCC
    3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)[O])CCN
    C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
    ; C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=
    CC=C4)[O])CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
    ; [Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC
    (CCCCC6C5NC(NC5CS6)=O)=O)O; O.[Cu].O=C(C
    CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(C
    Cc3ccccn3)CCc4ccccn4    		 [N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydroxy)copper
    36897 SI8 1 C26 H37 Cu N6 O4 S InChI=1S/C26H36N6O2S.Cu.H
    2O2/c33-24(10-2-1-9-23-25
    -22(19-35-23)30-26(34)31-
    25)29-15-18-32(16-11-20-7
    -3-5-13-27-20)17-12-21-8-
    4-6-14-28-21;;1-2/h3-8,13
    -14,22-23,25H,1-2,9-12,15
    -19H2,(H,29,33)(H2,30,31,
    34);;1-2H/q;+1;/p-1/t22-,
    23-,25-;;/m0../s1;
    NDFWSJWUZXXNEK-HRKQCRCBSA-M    		 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC
    =C4)OO)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6; [
    Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC(CC
    CCC6C5NC(NC5CS6)=O)=O)OO; C1C[N]2(CCC3=C
    C=CC=[N]3[Cu]2([N]4=C1C=CC=C4)OO)CCNC(=O
    )CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; OO
    [Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H
    ]12)NCCN(CCc3ccccn3)CCc4ccccn4; OO[Cu].O
    =C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CC
    c3ccccn3)CCc4ccccn4    		 [N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappaO)copper
    36898 SI9 1 C28 H40 Cu N6 O2 S InChI=1S/C28H40N6O2S.Cu/c
    35-26(12-2-1-11-25-27-24(
    21-37-25)32-28(36)33-27)3
    1-17-7-8-18-34(19-13-22-9
    -3-5-15-29-22)20-14-23-10
    -4-6-16-30-23;/h3-6,9-10,
    15-16,24-25,27H,1-2,7-8,1
    1-14,17-21H2,(H,31,35)(H2
    ,32,33,36);/t24-,25-,27-;
    /m0./s1;
    QOBKFHSZBSMICN-PBQYMGKRSA-N    		 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=CC=CC=C
    41)CCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6; [Cu
    ].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC
    CN(CCc3ccccn3)CCc4ccccn4; C1C[N]2(CCC3=C
    C=CC=[N]3[Cu]2[N]4=CC=CC=C41)CCCCNC(=O)C
    CCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; [Cu]
    .O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)
    NCCCCN(CCc3ccccn3)CCc4ccccn4    		 [CuII(biot-bu-dpea)]2+
    36899 SIA
    CHEMBL1234621
    DB03721
    ZINC000004081651    		 1474 C11 H19 N O9 InChI=1S/C11H19NO9/c1-4(1
    4)12-7-5(15)2-11(20,10(18
    )19)21-9(7)8(17)6(16)3-13
    /h5-9,13,15-17,20H,2-3H2,
    1H3,(H,12,14)(H,18,19)/t5
    -,6+,7+,8+,9+,11+/m0/s1;
    SQVRNKJHWKZAKO-YRMXFSIDSA-N    		 CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)
    [CH](O)CO)C(O)=O; CC(=O)NC1C(CC(OC1C(C(C
    O)O)O)(C(=O)O)O)O; CC(=O)N[C@@H]1[C@H](C
    [C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)
    O)O)O; O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)
    C)C(O)C1; CC(=O)N[C@@H]1[C@@H](O)C[C@@](
    O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O    		 N-acetyl-alpha-neuraminic acid;
    N-acetylneuraminic acid;
    sialic acid;
    alpha-sialic acid;
    O-SIALIC ACID
    36900 SIB
    CHEMBL559715    		 3 C14 H19 N5 O6 S InChI=1S/C14H19N5O6S/c15-
    6(14(23)24)1-2-26-3-7-9(2
    0)10(21)13(25-7)19-5-18-8
    -11(19)16-4-17-12(8)22/h4
    -7,9-10,13,20-21H,1-3,15H
    2,(H,23,24)(H,16,17,22)/t
    6-,7+,9+,10+,13+/m0/s1;
    VNPWVMVYUSNFAW-WFMPWKQPSA-N    		 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2cnc3C(=O)NC=Nc23)C(O)=O; O=C(O)C(N)C
    CSCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O; c1nc2c
    (n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@
    H](C(=O)O)N)O)O)N=CNC2=O; c1nc2c(n1C3C(C
    (C(O3)CSCCC(C(=O)O)N)O)O)N=CNC2=O; N[CH]
    (CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O
    )NC=Nc23)C(O)=O    		 (2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}THIO)BUTANOIC ACID
    36901 SIC
    ZINC000058649622    		 0 C7 H10 N2 O4 S InChI=1S/C7H10N2O4S/c8-3-
    1-5(10)9(6(3)11)4(2-14)7(
    12)13/h3-4,14H,1-2,8H2,(H
    ,12,13)/t3-,4-/m0/s1;
    SZTCYLPUUUGCPP-IMJSIDKUSA-N    		 C1[C@@H](C(=O)N(C1=O)[C@@H](CS)C(=O)O)N;
    C1C(C(=O)N(C1=O)C(CS)C(=O)O)N; O=C1N(C(
    =O)CC1N)C(C(=O)O)CS; N[CH]1CC(=O)N([CH](
    CS)C(O)=O)C1=O; N[C@H]1CC(=O)N([C@@H](CS
    )C(O)=O)C1=O    		 (2R)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoic acid
    36902 SID
    ZINC000036464140    		 1 C14 H23 N O9 S InChI=1S/C14H23NO9S/c1-6(
    16)15-10-8(18)4-14(23-3,1
    3(21)22)24-12(10)11(20)9(
    19)5-25-7(2)17/h8-12,18-2
    0H,4-5H2,1-3H3,(H,15,16)(
    H,21,22)/t8-,9+,10+,11+,1
    2+,14+/m0/s1;
    QHXQSHGOUBTADZ-KXEMTNKZSA-N    		 CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH]
    (O)[CH](O)CSC(C)=O)C(O)=O; CO[C@@]1(C[C@
    H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C
    @H](O)CSC(C)=O)C(O)=O; CC(=O)N[C@@H]1[C@
    H](C[C@@](O[C@H]1[C@@H]([C@@H](CSC(=O)C)
    O)O)(C(=O)O)OC)O; CC(=O)NC1C(CC(OC1C(C(C
    SC(=O)C)O)O)(C(=O)O)OC)O; O=C(SCC(O)C(O)
    C1OC(OC)(C(=O)O)CC(O)C1NC(=O)C)C    		 methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    5-N-acetyl-9-S-acetyl-9-thioneuraminic acid methyl glycoside;
    methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-galacto-non-2-ulosidonic acid
    36903 SIE
    CHEMBL1235943
    ZINC000058649624    		 1 C24 H33 N3 O6 S2 InChI=1S/C24H33N3O6S2/c1-
    2-3-4-5-6-7-8-9-16-27-23(
    19-10-13-21(14-11-19)32-3
    4(25,28)29)17-20-12-15-22
    (18-24(20)27)33-35(26,30)
    31/h10-15,17-18H,2-9,16H2
    ,1H3,(H2,25,28,29)(H2,26,
    30,31);
    MXTDPQJZUVFANV-UHFFFAOYSA-N    		 CCCCCCCCCCn1c2cc(O[S](N)(=O)=O)ccc2cc1c3
    ccc(O[S](N)(=O)=O)cc3; CCCCCCCCCCn1c2cc(
    ccc2cc1c3ccc(cc3)OS(=O)(=O)N)OS(=O)(=O)N
    ; O=S(=O)(Oc1ccc(cc1)c3cc2ccc(OS(=O)(=O)
    N)cc2n3CCCCCCCCCC)N    		 SULFAMIC ACID 1-DECYL-2-(4-SULFAMOYLOXYPHENYL)-1H-INDOL-6-YL ESTER
    36904 SIF
    DB03452    		 2 C7 H14 O4 Si InChI=1S/C7H14O4Si/c1-12(
    2,3)5(7(10)11)4-6(8)9/h5H
    ,4H2,1-3H3,(H,8,9)(H,10,1
    1);
    RTXZCZFAAYFFKF-UHFFFAOYSA-N    		 C[Si](C)(C)[C@H](CC(O)=O)C(O)=O; C[Si](C
    )(C)C(CC(=O)O)C(=O)O; C[Si](C)(C)[CH](CC
    (O)=O)C(O)=O; O=C(O)C(CC(=O)O)[Si](C)(C)
    C    		 3-TRIMETHYLSILYLSUCCINIC ACID
    36905 SIG
    ZINC000033821517    		 2 C30 H42 O5 InChI=1S/C30H42O5/c1-10-1
    8(2)13-11-12-14-19(3)21(5
    )22(6)20(4)15-16-24-23(7)
    28(31)27-25(33-8)17-26(34
    -9)29(32)30(27)35-24/h10-
    14,17,19-22,32H,15-16H2,1
    -9H3/b13-11+,14-12+,18-10
    +/t19-,20+,21-,22+/m0/s1;
    UDPIGEIYWVCFED-RBWCRZADSA-N    		 C\C=C(/C)\C=C\C=C[C@H](C)[C@H](C)[C@H](C
    )[C@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)
    OC)C; COc1cc(OC)c2C(=O)C(=C(CC[C@@H](C)[
    C@@H](C)[C@@H](C)[C@@H](C)\C=C\C=C\C(C)=
    C\C)Oc2c1O)C; COc1cc(OC)c2C(=O)C(=C(CC[C
    H](C)[CH](C)[CH](C)[CH](C)C=CC=CC(C)=CC)
    Oc2c1O)C; CC=C(C)C=CC=CC(C)C(C)C(C)C(C)C
    CC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C; O=C1
    c2c(OC(=C1C)CCC(C)C(C)C(C)C(\C=C\C=C\C(=
    C\C)C)C)c(O)c(OC)cc2OC    		 STIGMATELLIN
    36906 SIH
    DB08547
    ZINC000013512622    		 2 C25 H34 O6 InChI=1S/C25H34O6/c1-14(2
    6)18-6-7-19-17-5-4-15-12-
    16(27)10-11-24(15,2)23(17
    )20(13-25(18,19)3)31-22(3
    0)9-8-21(28)29/h12,17-20,
    23H,4-11,13H2,1-3H3,(H,28
    ,29)/t17-,18+,19-,20+,23+
    ,24-,25+/m0/s1;
    JBBNFGYRYNBDIH-DBGGZKJISA-N    		 CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)
    OC(=O)CCC(=O)O)C; CC(=O)[C@H]1CC[C@@H]2[
    C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C
    @]34C)OC(=O)CCC(=O)O)C; CC(=O)[CH]1CC[CH
    ]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](C[C
    ]12C)OC(=O)CCC(O)=O; CC(=O)[C@H]1CC[C@H]
    2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H
    ](C[C@]12C)OC(=O)CCC(O)=O; O=C(O)CCC(=O)
    OC3CC4(C(C2C3C1(C(=CC(=O)CC1)CC2)C)CCC4C
    (=O)C)C    		 PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE
    36907 SII
    CHEMBL495087
    ZINC000039470958    		 1 C28 H34 F N5 O2 InChI=1S/C28H34FN5O2/c1-2
    0(35)30-24-12-10-21(11-13
    -24)19-33-16-14-28(15-17-
    33)26(31-23-7-3-2-4-8-23)
    32-27(36)34(28)25-9-5-6-2
    2(29)18-25/h5-6,9-13,18,2
    3H,2-4,7-8,14-17,19H2,1H3
    ,(H,30,35)(H,31,32,36);
    VXIOVOURIXSOTD-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)CN2CCC3(CC2)C(=NC(=O)N3
    c4cccc(c4)F)NC5CCCCC5; Fc5cccc(N2C(=O)N=
    C(NC1CCCCC1)C23CCN(CC3)Cc4ccc(NC(=O)C)cc
    4)c5; CC(=O)Nc1ccc(CN2CCC3(CC2)N(C(=O)N=
    C3NC4CCCCC4)c5cccc(F)c5)cc1    		 N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide
    36908 SIJ
    CHEMBL2420909
    ZINC000095920627    		 1 C14 H20 N6 InChI=1S/C14H20N6/c1-2-6-
    19-14(3-1)4-7-20(8-5-14)1
    3-11-12(16-9-15-11)17-10-
    18-13/h9-10,19H,1-8H2,(H,
    15,16,17,18);
    SLPPJSSITOXUMX-UHFFFAOYSA-N    		 n4c1c(ncnc1N3CCC2(NCCCC2)CC3)nc4; C1CCC2
    (CCN(CC2)c3ncnc4[nH]cnc34)NC1; c1[nH]c2c
    (n1)c(ncn2)N3CCC4(CCCCN4)CC3    		 6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE
    36909 SIK 4 C48 H56 Fe N12 O12 S4 InChI=1S/C48H56N12O12S4.F
    e/c61-41(7-3-1-5-39-43-35
    (21-73-39)57-47(65)59-43)
    55-37(23-75(67,68)69)45(6
    3)49-19-29-31-13-9-25(51-
    31)17-27-11-15-33(53-27)3
    0(34-16-12-28(54-34)18-26
    -10-14-32(29)52-26)20-50-
    46(64)38(24-76(70,71)72)5
    6-42(62)8-4-2-6-40-44-36(
    22-74-40)58-48(66)60-44;/
    h9-18,35-40,43-44H,1-8,19
    -24H2,(H,49,63)(H,50,64)(
    H,55,61)(H,56,62)(H2,57,5
    9,65)(H2,58,60,66)(H,67,6
    8,69)(H,70,71,72);/q-4;+4
    /b25-17-,26-18-,27-17-,28
    -18-,31-29-,32-29-,33-30-
    ,34-30-;/t35-,36-,37-,38-
    ,39-,40-,43-,44-;/m0./s1;
    SHOKMELSWGAVRS-NASSDBTJSA-N    		 c1cc2n3c1C=C4C=CC5=C(C6=CC=C7[N]6=[Fe]3(
    N45)N8C(=C7)C=CC8=C2CNC(=O)C(CS(=O)(=O)O
    )NC(=O)CCCCC9C1C(CS9)NC(=O)N1)CNC(=O)C(C
    S(=O)(=O)O)NC(=O)CCCCC1C2C(CS1)NC(=O)N2;
    O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1SC[CH]
    2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC5=Cc6ccc7
    n6[Fe]([N]45)[N]8C(=Cc9nc3cc9)C=CC8=C7CN
    C(=O)[CH](C[S](O)(=O)=O)NC(=O)CCCC[CH]%1
    0SC[CH]%11NC(=O)N[CH]%10%11; O[S](=O)(=O
    )C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)
    N[C@H]12)C(=O)NCC3=C4C=CC5=Cc6ccc7n6[Fe]
    ([N@@]45)[N@@]8C(=Cc9nc3cc9)C=CC8=C7CNC(
    =O)[C@H](C[S](O)(=O)=O)NC(=O)CCCC[C@@H]%
    10SC[C@@H]%11NC(=O)N[C@H]%10%11; c1cc2n3
    c1C=C4C=CC5=C(C6=CC=C7[N]6=[Fe]3(N45)N8C
    (=C7)C=CC8=C2CNC(=O)[C@H](CS(=O)(=O)O)NC
    (=O)CCCC[C@H]9[C@@H]1[C@H](CS9)NC(=O)N1)
    CNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCC[C@H]
    1[C@@H]2[C@H](CS1)NC(=O)N2    		 Bis-biotinylated Iron-porphyrin
    36910 SIL
    DB08548
    ZINC000033821518    		 2 C12 H23 O5 P InChI=1S/C12H23O5P/c1-4-5
    -6-7-8-18(13,14)16-10-11-
    9-15-12(2,3)17-11/h4,11H,
    1,5-10H2,2-3H3,(H,13,14)/
    t11-/m1/s1;
    BUTLRPVAJSANIT-LLVKDONJSA-N    		 CC1(C)OC[CH](CO[P](O)(=O)CCCCC=C)O1; O=P
    (OCC1OC(OC1)(C)C)(O)CCCC\C=C; CC1(OCC(O1
    )COP(=O)(CCCCC=C)O)C; CC1(C)OC[C@H](CO[P
    @@](O)(=O)CCCCC=C)O1; CC1(OC[C@@H](O1)CO
    [P@](=O)(CCCCC=C)O)C    		 [(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE;
    O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSPHONATE;
    O-[(S)-IPG] 6-HEXENYL PHOSPHONATE
    36911 SIM
    CHEMBL1201391
    DB14714
    ZINC000003833877    		 12 C25 H40 O6 InChI=1S/C25H40O6/c1-6-25
    (4,5)24(30)31-21-12-15(2)
    11-17-8-7-16(3)20(23(17)2
    1)10-9-18(26)13-19(27)14-
    22(28)29/h7-8,11,15-16,18
    -21,23,26-27H,6,9-10,12-1
    4H2,1-5H3,(H,28,29)/t15-,
    16-,18+,19+,20-,21-,23-/m
    0/s1;
    XWLXKKNPFMNSFA-HGQWONQESA-N    		 CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C
    @H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O
    )[C@@H]12; CCC(C)(C)C(=O)O[C@H]1C[C@H](C
    =C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@
    H](CC(=O)O)O)O)C; CCC(C)(C)C(=O)O[CH]1C[
    CH](C)C=C2C=C[CH](C)[CH](CC[CH](O)C[CH](
    O)CC(O)=O)[CH]12; O=C(O)CC(O)CC(O)CCC2C(
    C=CC1=CC(CC(OC(=O)C(C)(C)CC)C12)C)C; CCC
    (C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC
    (CC(=O)O)O)O)C    		 Simvastatin acid;
    DIMETHYL-COMPACTIN
    36912 SIN
    CHEMBL576
    DB00139
    ZINC000000895030    		 9 C4 H6 O4 InChI=1S/C4H6O4/c5-3(6)1-
    2-4(7)8/h1-2H2,(H,5,6)(H,
    7,8);
    KDYFGRWQOYBRFD-UHFFFAOYSA-N    		 OC(=O)CCC(O)=O; C(CC(=O)O)C(=O)O; O=C(O)
    CCC(=O)O    		 SUCCINIC ACID
    36913 SIO
    ZINC000058655600    		 11 C16 H25 N O11 InChI=1S/C16H25NO11/c1-7(
    18)17-12-11(27-9(3)20)5-1
    6(25-4,15(23)24)28-14(12)
    13(22)10(21)6-26-8(2)19/h
    10-14,21-22H,5-6H2,1-4H3,
    (H,17,18)(H,23,24)/t10-,1
    1+,12-,13-,14-,16-/m1/s1;
    PJCATKAGSUTUJA-NVWMEEMDSA-N    		 CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)
    O)OC)OC(=O)C; CC(=O)N[C@@H]1[C@H](C[C@@]
    (O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O
    )O)OC)OC(=O)C; CO[C]1(C[CH](OC(C)=O)[CH]
    (NC(C)=O)[CH](O1)[CH](O)[CH](O)COC(C)=O)
    C(O)=O; CO[C@@]1(C[C@H](OC(C)=O)[C@@H](N
    C(C)=O)[C@@H](O1)[C@H](O)[C@H](O)COC(C)=
    O)C(O)=O; O=C(OCC(O)C(O)C1OC(OC)(C(=O)O)
    CC(OC(=O)C)C1NC(=O)C)C    		 methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid
    36914 SIP
    CHEMBL267930
    DB17056
    ZINC000000643233    		 1 C23 H26 F N3 O2 InChI=1S/C23H26FN3O2/c24-
    19-10-8-18(9-11-19)21(28)
    7-4-14-26-15-12-23(13-16-
    26)22(29)25-17-27(23)20-5
    -2-1-3-6-20/h1-3,5-6,8-11
    H,4,7,12-17H2,(H,25,29);
    DKGZKTPJOSAWFA-UHFFFAOYSA-N    		 Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c
    4ccccc4; c1ccc(cc1)N2CNC(=O)C23CCN(CC3)C
    CCC(=O)c4ccc(cc4)F    		 8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;
    Spiperone
    36915 SIQ 1 C22 H25 F2 N7 O3 InChI=1S/C22H25F2N7O3/c1-
    33-22(32)31-10-14-6-15(31
    )9-30(14)18-5-12(4-17(28-
    18)29-8-11-2-13(29)3-11)1
    6-7-26-19(25)20(27-16)34-
    21(23)24/h4-5,7,11,13-15,
    21H,2-3,6,8-10H2,1H3,(H2,
    25,26)/t11-,13+,14-,15-/m
    0/s1;
    APYQWPISTZCVOT-ATGSNQNLSA-N    		 COC(=O)N1C[CH]2C[CH]1CN2c3cc(cc(n3)N4CC5
    CC4C5)c6cnc(N)c(OC(F)F)n6; FC(F)Oc1nc(cn
    c1N)c1cc(nc(c1)N1CC2CC1C2)N1CC2CC1CN2C(=
    O)OC; COC(=O)N1CC2CC1CN2c3cc(cc(n3)N4CC5
    CC4C5)c6cnc(c(n6)OC(F)F)N; COC(=O)N1C[C@
    @H]2C[C@H]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cn
    c(N)c(OC(F)F)n6; COC(=O)N1C[C@@H]2C[C@H]
    1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(c(n6)OC(
    F)F)N    		 methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
    36916 SIR 5 C42 H44 Co N4 O16 InChI=1S/C42H46N4O16.Co/c
    1-41(17-39(59)60)23(5-9-3
    5(51)52)29-14-27-21(11-37
    (55)56)19(3-7-33(47)48)25
    (43-27)13-26-20(4-8-34(49
    )50)22(12-38(57)58)28(44-
    26)15-31-42(2,18-40(61)62
    )24(6-10-36(53)54)30(46-3
    1)16-32(41)45-29;/h13-16,
    23-24H,3-12,17-18H2,1-2H3
    ,(H10,43,44,45,46,47,48,4
    9,50,51,52,53,54,55,56,57
    ,58,59,60,61,62);/q;+6/p-
    2/t23-,24-,41+,42+;/m1./s
    1;
    OLKORPGWPQXDAV-QIISWYHFSA-L    		 C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=[N+]3C1=C
    C4=[N+]5C(=Cc6n7c(C=C8[N](C(=C2)C(=C8CCC
    (O)=O)CC(O)=O)[Co++]357)c(CCC(O)=O)c6CC(
    O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O; CC1(c
    2cc3c(c(c4n3[Co+2]56[n+]2c(cc7[n+]5c(cc8
    n6c(c4)c(c8CC(=O)O)CCC(=O)O)C(C7(C)CC(=O
    )O)CCC(=O)O)C1CCC(=O)O)CCC(=O)O)CC(=O)O)
    CC(=O)O; C[C@]1(c2cc3c(c(c4n3[Co+2]56[n+
    ]2c(cc7[n+]5c(cc8n6c(c4)c(c8CC(=O)O)CCC(
    =O)O)[C@H]([C@]7(C)CC(=O)O)CCC(=O)O)[C@H
    ]1CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O; O=C
    (O)CC1=C(CCC(=O)O)c2cc3c(CCC(=O)O)c(CC(=
    O)O)c4cc5[n+]6c(cc7[n+]8=C(C=C1n2[Co+2]6
    8n43)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)
    C5(C)CC(=O)O; C[C@]1(CC(O)=O)[C@H](CCC(O
    )=O)C2=[N@@+]3C1=CC4=[N@@+]5C(=Cc6n7c(C=
    C8[N@](C(=C2)C(=C8CCC(O)=O)CC(O)=O)[Co@@
    ++]357)c(CCC(O)=O)c6CC(O)=O)[C@@](C)(CC(
    O)=O)[C@@H]4CCC(O)=O    		 COBALT SIROHYDROCHLORIN
    36917 SIS
    CHEMBL221886
    DB12604
    ZINC000056870809    		 22 C19 H37 N5 O7 InChI=1S/C19H37N5O7/c1-19
    (27)7-28-18(13(26)16(19)2
    4-2)31-15-11(23)5-10(22)1
    4(12(15)25)30-17-9(21)4-3
    -8(6-20)29-17/h3,9-18,24-
    27H,4-7,20-23H2,1-2H3/t9-
    ,10+,11-,12+,13-,14-,15+,
    16-,17-,18-,19+/m1/s1;
    URWAJWIAIPFPJE-YFMIWBNJSA-N    		 C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H
    ]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3
    [C@@H](CC=C(O3)CN)N)N)N)O; CC1(COC(C(C1N
    C)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)
    O; CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O
    [C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(
    =CC[C@H]3N)CN)[C@@H]2O; O(C2C(O)C(OC1OC(
    =CCC1N)CN)C(N)CC2N)C3OCC(O)(C(NC)C3O)C;
    CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH]
    (N)C[CH](N)[CH](O[CH]3OC(=CC[CH]3N)CN)[C
    H]2O    		 (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside;
    Sisomicin
    36918 SIT
    CHEMBL5281037    		 3 C34 H54 O11 InChI=1S/C34H54O11/c1-9-3
    3(5,6)43-16-24-28(38)29(3
    9)30(40)32(44-24)45-31-26
    -22(17(2)14-42-19(4)35)12
    -25(36)34(26,7)13-23-20(1
    5-41-8)10-11-21(23)18(3)2
    7(31)37/h9,13,17-18,20-21
    ,24-25,27-32,36-40H,1,10-
    12,14-16H2,2-8H3/b23-13-/
    t17-,18-,20-,21+,24-,25+,
    27-,28-,29+,30-,31-,32-,3
    4+/m1/s1;
    IEYDDQSCFAJEQD-AHQPFIERSA-N    		 C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@
    H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([
    C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O)
    [C@H](C)COC(=O)C)O)C)COC; CC1C2CCC(C2=CC
    3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C
    =C)O)O)O)C(C)COC(=O)C)O)C)COC; COC[CH]1C
    C[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC
    (C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH
    ](O)[C]4(C)C=C12)[CH](C)COC(C)=O; COC[C@
    H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@
    H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)
    [C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C
    @H](C)COC(C)=O    		 De-acetylated Fusicoccin;
    [(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl] ethanoate
    36919 SIU
    CHEMBL5284304    		 1 C23 H27 N O3 InChI=1S/C23H27NO3/c1-15-
    7-10-19(11-8-15)22(16(2)2
    3(26)27)24-21(25)14-17-9-
    12-18-5-3-4-6-20(18)13-17
    /h7-13,16,22H,3-6,14H2,1-
    2H3,(H,24,25)(H,26,27)/t1
    6-,22+/m1/s1;
    HBAMGJXBHJDNHV-ZHRRBRCNSA-N    		 Cc1ccc(cc1)[C@H]([C@@H](C)C(=O)O)NC(=O)C
    c2ccc3c(c2)CCCC3; C[C@H]([C@H](NC(=O)Cc1
    ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O; C[CH]([
    CH](NC(=O)Cc1ccc2CCCCc2c1)c3ccc(C)cc3)C(
    O)=O; Cc1ccc(cc1)C(C(C)C(=O)O)NC(=O)Cc2c
    cc3c(c2)CCCC3    		 (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid
    36920 SIV 1 C6 H8 O7 InChI=1S/C6H8O7/c7-2-1-12
    -6(11)3(2)13-4(8)5(6,9)10
    /h2-3,7,9-11H,1H2/t2-,3+,
    6-/m0/s1;
    QPPOKIPSRPKDEM-VPGXFDHMSA-N    		 OC1COC2(O)C1OC(=O)C2(O)O; C1[C@@H]([C@@H
    ]2[C@](O1)(C(C(=O)O2)(O)O)O)O; C1C(C2C(O
    1)(C(C(=O)O2)(O)O)O)O; O[CH]1CO[C]2(O)[C
    H]1OC(=O)C2(O)O; O[C@H]1CO[C@@]2(O)[C@@H
    ]1OC(=O)C2(O)O    		 (3aS,6S,6aR)-3,3,3a,6-tetrahydroxytetrahydrofuro[3,2-b]furan-2(3H)-one (non-preferred name)
    36921 SIW 26 O40 Si W12 InChI=1S/O4Si.12H2O.24O.1
    2W/c1-5(2,3)4;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;/h;12*1H2;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;/q;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;12*+1
    /p-12;
    LFGROBKNYNLKMF-UHFFFAOYSA-B    		 [O][W]1234O[W]567(O18[Si]91O%10%11[W]%12
    %13(O2)(O[W]%102(O5)(O[W]%115(O%12)(O[W]
    %10%11%12(O99[W](O%10)(O3)(O%13)(O[W]93(
    O%11)(O[W]8(O4)(O6)(O[W]46(O3)(O11[W](O4
    )(O7)(O2)(O[W]1(O6)(O5)(O%12)[O])[O])[O]
    )[O])[O])[O])[O])[O])[O])[O])[O]; O.O.O.
    O.O.O.O.O.O.O.O.O.O1[W]234O[W]567O[W]89%
    10O[W]1%11%12O[W]%13%14(O8)O[W]%15%16%17
    O[W]%18(O2)(O%11)O[W]%19%20(O[W]%21(O3)(
    O5)O[W]%22%23(O%19)O[W]%24(O6)(O9)O[W](O
    %13)(O%15)(O%22)[O]%23%24[Si]([O]47%21)(
    [O]%10%12%14)[O]%16%18%20)O%17    		 Keggin (STA)
    36922 SIX
    CHEMBL4070290    		 1 C26 H29 F N4 O4 InChI=1S/C26H29FN4O4/c27-
    23-3-1-18(9-19(23)10-26(3
    2)29-8-5-17-12-30-31-13-1
    7)22-6-7-28-14-20(22)15-3
    3-21-2-4-24-25(11-21)35-1
    6-34-24/h1-4,9,11-13,20,2
    2,28H,5-8,10,14-16H2,(H,2
    9,32)(H,30,31)/t20-,22-/m
    0/s1;
    UWGQNVKEQMCXMS-UNMCSNQZSA-N    		 Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[CH]3CCNC[
    CH]3COc4ccc5OCOc5c4; O=C(NCCc1cnnc1)Cc5c
    c(C2CCNCC2COc3ccc4c(c3)OCO4)ccc5F; c1cc(
    c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)
    CC(=O)NCCc5c[nH]nc5)F; Fc1ccc(cc1CC(=O)N
    CCc2c[nH]nc2)[C@@H]3CCNC[C@H]3COc4ccc5OC
    Oc5c4; c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OC
    O4)CC(=O)NCCc5c[nH]nc5)F    		 2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
    36923 SIY 1 C32 H52 O9 InChI=1S/C32H52O9/c1-9-31
    (5,6)39-15-22-26(35)27(36
    )28(37)30(40-22)41-29-24-
    20(16(2)3)12-23(33)32(24,
    7)13-21-18(14-38-8)10-11-
    19(21)17(4)25(29)34/h9,13
    ,16-19,22-23,25-30,33-37H
    ,1,10-12,14-15H2,2-8H3/b2
    1-13-/t17-,18-,19+,22-,23
    +,25-,26-,27+,28-,29-,30-
    ,32+/m1/s1;
    FEQSXXYJWMCXJX-FMYGVZKHSA-N    		 C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@
    H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([
    C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O)
    C(C)C)O)C)COC; CC1C2CCC(C2=CC3(C(CC(=C3C
    (C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)O)O)C(
    C)C)O)C)COC; COC[C@H]1CC[C@H]\2[C@@H](C)
    [C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=
    C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O
    )[C@]4(C)\C=C1\2)C(C)C; COC[CH]1CC[CH]2[
    CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C
    =C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]
    4(C)C=C12)C(C)C    		 (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
    36924 SIZ
    ZINC000584905674    		 1 C8 H13 F2 N O6 InChI=1S/C8H13F2NO6/c9-6(
    10)7(15)11-3-5(14)4(13)2(
    1-12)17-8(3)16/h2-6,8,12-
    14,16H,1H2,(H,11,15)/t2-,
    3-,4+,5-,8-/m1/s1;
    QWUDJWPZSGMAGG-UXDJRKLDSA-N    		 C(C1C(C(C(C(O1)O)NC(=O)C(F)F)O)O)O; C([C
    @@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)NC(
    =O)C(F)F)O)O)O; OC[CH]1O[CH](O)[CH](NC(=
    O)C(F)F)[CH](O)[CH]1O; OC[C@H]1O[C@@H](O
    )[C@H](NC(=O)C(F)F)[C@@H](O)[C@H]1O    		 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-galactopyranose;
    N-DIFLUOROACETYL-D-GALACTOSAMINE;
    N-difluoroacetyl-beta-D-galactosamine;
    2-deoxy-2-[(difluoroacetyl)amino]-beta-D-galactose;
    2-deoxy-2-[(difluoroacetyl)amino]-D-galactose;
    2-deoxy-2-[(difluoroacetyl)amino]-galactose
    36925 SJ0 2 C23 H24 N6 O2 InChI=1S/C23H24N6O2/c1-28
    -6-4-15(13-28)14-31-21-12
    -25-18(11-24)9-20(21)17-5
    -7-29-19(8-17)10-22(27-29
    )26-23(30)16-2-3-16/h5,7-
    10,12,15-16H,2-4,6,13-14H
    2,1H3,(H,26,27,30)/t15-/m
    1/s1;
    GMHAIVQASIBHJM-OAHLLOKOSA-N    		 CN1CCC(C1)COc1cnc(C#N)cc1c1ccn2nc(cc2c1)
    NC(=O)C1CC1; CN1CCC(C1)COc2cnc(cc2c3ccn4
    c(c3)cc(n4)NC(=O)C5CC5)C#N; CN1CC[C@H](C
    1)COc2cnc(cc2c3ccn4c(c3)cc(n4)NC(=O)C5CC
    5)C#N; CN1CC[C@@H](COc2cnc(cc2c3ccn4nc(N
    C(=O)C5CC5)cc4c3)C#N)C1; CN1CC[CH](COc2c
    nc(cc2c3ccn4nc(NC(=O)C5CC5)cc4c3)C#N)C1    		 N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
    36926 SJ1
    ZINC000016051598    		 1 C17 H32 N6 O6 InChI=1S/C17H32N6O6/c1-10
    (2)9-29-17(28)23-13(8-25)
    15(27)21-11(3)14(26)22-12
    (7-24)5-4-6-20-16(18)19/h
    7,10-13,25H,4-6,8-9H2,1-3
    H3,(H,21,27)(H,22,26)(H,2
    3,28)(H4,18,19,20)/t11-,1
    2-,13+/m0/s1;
    SKCVKPRTPPHGAU-RWMBFGLXSA-N    		 CC(C)COC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=
    O)N[C@@H](CCCNC(N)=N)C=O; O=C(NC(C(=O)NC
    (C=O)CCCNC(=[N@H])N)C)C(NC(=O)OCC(C)C)CO
    ; [H]N=C(N)NCCCC(C=O)NC(=O)C(C)NC(=O)C(C
    O)NC(=O)OCC(C)C; [H]/N=C(\N)/NCCC[C@@H](
    C=O)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)
    OCC(C)C; CC(C)COC(=O)N[CH](CO)C(=O)N[CH]
    (C)C(=O)N[CH](CCCNC(N)=N)C=O    		 N-(ISOBUTOXYCARBONYL)-D-SERYL-N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-L-ALANINAMIDE
    36927 SJ2 0 C9 H20 N4 O2 InChI=1S/C9H20N4O2/c1-7(1
    5)13(2)8(6-14)4-3-5-12-9(
    10)11/h8,14H,3-6H2,1-2H3,
    (H4,10,11,12)/t8-/m0/s1;
    FVJAWAIBRGBBJT-QMMMGPOBSA-N    		 CN([CH](CO)CCCNC(N)=N)C(C)=O; [H]/N=C(/N
    )\NCCC[C@@H](CO)N(C)C(=O)C; CC(=O)N(C)C(
    CCCNC(=N)N)CO; CN([C@H](CO)CCCNC(N)=N)C(
    C)=O    		 ~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide
    36928 SJ3
    ZINC000006036206    		 1 C5 H10 O3 InChI=1S/C5H10O3/c1-4(6)2
    -3-5(7)8/h4,6H,2-3H2,1H3,
    (H,7,8)/t4-/m1/s1;
    FMHKPLXYWVCLME-SCSAIBSYSA-N    		 C[CH](O)CCC(O)=O; C[C@@H](O)CCC(O)=O; C[
    C@H](CCC(=O)O)O; CC(CCC(=O)O)O; O=C(O)CC
    C(C)O    		 (4R)-4-hydroxypentanoic acid
    36929 SJ4 1 C30 H50 O9 InChI=1S/C30H50O9/c1-14(2
    )18-10-21(31)30(6)11-19-1
    6(12-35-7)8-9-17(19)15(3)
    23(32)27(22(18)30)38-28-2
    5(34)24(33)26-20(37-28)13
    -36-29(4,5)39-26/h14-17,1
    9-21,23-28,31-34H,8-13H2,
    1-7H3/t15-,16-,17+,19-,20
    -,21+,23-,24-,25-,26-,27-
    ,28-,30+/m1/s1;
    FCNSWQFLGXKIIS-QNUBNVCASA-N    		 C[C@@H]1[C@@H]2CC[C@@H]([C@H]2C[C@]3([C@
    H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([
    C@H]([C@H]5[C@H](O4)COC(O5)(C)C)O)O)C(C)
    C)O)C)COC; COC[CH]1CC[CH]2[CH](C)[CH](O)
    [CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[
    CH]3O)C5=C(C[CH](O)[C]5(C)C[CH]12)C(C)C;
    COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H
    ](O[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O
    )[C@H]3O)C5=C(C[C@H](O)[C@]5(C)C[C@H]12)
    C(C)C; CC1C2CCC(C2CC3(C(CC(=C3C(C1O)OC4C
    (C(C5C(O4)COC(O5)(C)C)O)O)C(C)C)O)C)COC    		 Fusicoccin J-acetonide;
    (4~{a}~{R},6~{S},7~{R},8~{R},8~{a}~{S})-6-[[(1~{S},3~{R},4~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradec-6-enyl]oxy]-2,2-dimethyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
    36930 SJ5
    CHEMBL4589187    		 20 C6 H11 N O4 InChI=1S/C6H11NO4/c8-4-2-
    7-1-3(5(4)9)6(10)11/h3-5,
    7-9H,1-2H2,(H,10,11)/t3-,
    4+,5+/m0/s1;
    SSMLJUWXZFXWSF-VPENINKCSA-N    		 C1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O; O[
    C@@H]1CNC[C@@H]([C@H]1O)C(O)=O; C1NCC(C(
    O)=O)C(C1O)O; C1C(C(C(CN1)O)O)C(=O)O; O[
    CH]1CNC[CH]([CH]1O)C(O)=O    		 (3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid
    36931 SJ6
    ZINC000016348661    		 4 C21 H17 N3 O2 InChI=1S/C21H17N3O2/c1-14
    -4-9-18-19(11-14)26-21(24
    -18)16-7-5-15(6-8-16)12-2
    3-20(25)17-3-2-10-22-13-1
    7/h2-11,13H,12H2,1H3,(H,2
    3,25);
    UNHAWZZVVULEHG-UHFFFAOYSA-N    		 Cc1ccc2nc(oc2c1)c3ccc(CNC(=O)c4cccnc4)cc
    3; Cc1ccc2c(c1)oc(n2)c3ccc(cc3)CNC(=O)c4
    cccnc4    		 N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
    36932 SJ8
    CHEMBL99526
    ZINC000002041687    		 0 C9 H7 F O2 InChI=1S/C9H7FO2/c10-8-4-
    1-7(2-5-8)3-6-9(11)12/h1-
    6H,(H,11,12)/b6-3+;
    ISMMYAZSUSYVQG-ZZXKWVIFSA-N    		 OC(=O)C=Cc1ccc(F)cc1; c1cc(ccc1C=CC(=O)O
    )F; OC(=O)/C=C/c1ccc(F)cc1; c1cc(ccc1/C=
    C/C(=O)O)F    		 (~{E})-3-(4-fluorophenyl)prop-2-enoic acid
    36933 SJ9 1 C24 H18 Cl F N2 O3 InChI=1S/C24H18ClFN2O3/c2
    5-19-8-6-16(10-20(19)26)1
    4-28-21-9-7-17(11-18(21)1
    2-22(28)24(30)31)23(29)27
    -13-15-4-2-1-3-5-15/h1-12
    H,13-14H2,(H,27,29)(H,30,
    31);
    QNQATVBNODOSPT-UHFFFAOYSA-N    		 O=C(O)c1cc2cc(ccc2n1Cc1ccc(Cl)c(F)c1)C(=
    O)NCc1ccccc1; OC(=O)c1cc2cc(ccc2n1Cc3ccc
    (Cl)c(F)c3)C(=O)NCc4ccccc4; c1ccc(cc1)CN
    C(=O)c2ccc3c(c2)cc(n3Cc4ccc(c(c4)F)Cl)C(
    =O)O    		 5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-2-carboxylic acid
    36934 SJA 1 C15 H24 InChI=1S/C15H24/c1-10(2)1
    3-8-6-12(4)14-7-5-11(3)9-
    15(13)14/h9,12-15H,1,5-8H
    2,2-4H3/t12-,13+,14+,15-/
    m1/s1;
    HMTAHNDPLDKYJT-CBBWQLFWSA-N    		 C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C
    (C)=C; CC1CCC(C2C1CCC(=C2)C)C(=C)C; C[C@
    @H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)
    C; C[CH]1CC[CH]([CH]2C=C(C)CC[CH]12)C(C)
    =C    		 Amorphadiene;
    (1~{R},4~{R},4~{a}~{S},8~{a}~{R})-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalene
    36935 SJC 1 C37 H61 N O9 InChI=1S/C37H61NO9/c1-8-3
    5(3,4)45-21-27-30(41)31(4
    2)32(43)34(46-27)47-33-26
    (39)18-36(5)13-12-23(20-4
    4-7)25(36)17-37(6)28(40)1
    6-24(29(33)37)22(2)19-38-
    14-10-9-11-15-38/h8,17,22
    -23,26-28,30-34,39-43H,1,
    9-16,18-21H2,2-7H3/b25-17
    -/t22-,23-,26-,27-,28+,30
    -,31+,32-,33+,34-,36+,37+
    /m1/s1;
    YTAKJTRHNAPYIG-SNBKJTGRSA-N    		 C[C@H](CN1CCCCC1)C2=C3[C@H]([C@@H](C[C@@
    ]\4(CC[C@@H](/C4=C/[C@]3([C@H](C2)O)C)CO
    C)C)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](
    O5)COC(C)(C)C=C)O)O)O; CC(CN1CCCCC1)C2=C
    3C(C(CC4(CCC(C4=CC3(C(C2)O)C)COC)C)O)OC5
    C(C(C(C(O5)COC(C)(C)C=C)O)O)O; COC[CH]1C
    C[C]2(C)C[CH](O)[CH](O[CH]3O[CH](COC(C)(
    C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)
    [C]4(C)C=C12)[CH](C)CN5CCCCC5; COC[C@H]1
    CC[C@@]\2(C)C[C@@H](O)[C@H](O[C@H]3O[C@H
    ](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)
    C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C@H](C)CN
    5CCCCC5    		 Fusicoccin 31;
    (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{Z},3~{R},4~{S},8~{R},9~{R},11~{S},14~{S})-14-(methoxymethyl)-3,11-dimethyl-4,9-bis(oxidanyl)-6-[(2~{S})-1-piperidin-1-ylpropan-2-yl]-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
    36936 SJD 0 C20 H15 F3 N2 O4 S InChI=1S/C20H15F3N2O4S/c1
    -29-16-5-6-19(18(23)11-16
    )25-30(27,28)17-4-2-3-15(
    10-17)24-20(26)12-7-13(21
    )9-14(22)8-12/h2-11,25H,1
    H3,(H,24,26);
    NWMPDNCLCRMZII-UHFFFAOYSA-N    		 COc1ccc(c(c1)F)NS(=O)(=O)c2cccc(c2)NC(=O
    )c3cc(cc(c3)F)F; COc1ccc(N[S](=O)(=O)c2c
    ccc(NC(=O)c3cc(F)cc(F)c3)c2)c(F)c1    		 3,5-bis(fluoranyl)-~{N}-[3-[(2-fluoranyl-4-methoxy-phenyl)sulfamoyl]phenyl]benzamide
    36937 SJE 0 C58 H96 N4 O24 S InChI=1S/C58H96N4O24S/c1-
    28(2)23-41(63)82-47-33(7)
    46(30(4)27-78-55-50(76-15
    )49(75-14)43(64)36(10)81-
    55)84-53(68)35(9)48(83-42
    -26-57(12,70)52(67)37(11)
    80-42)32(6)45(85-54-44(65
    )38(61-77-16)24-31(5)79-5
    4)29(3)25-58(13,51(66)34(
    47)8)86-56(69)59-21-22-60
    -87(73,74)40-20-18-17-19-
    39(40)62(71)72/h17-20,28-
    38,42-50,52,54-55,60-61,6
    4-65,67,70H,21-27H2,1-16H
    3,(H,59,69)/t29-,30-,31+,
    32+,33-,34+,35+,36+,37-,3
    8+,42-,43+,44+,45-,46+,47
    +,48-,49+,50+,52-,54-,55+
    ,57+,58-/m0/s1;
    CJEOVNNONSMRPA-HVUKKSFYSA-N    		 CON[C@@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H
    ](C)C[C@](C)(OC(=O)NCCN[S](=O)(=O)c3cccc
    c3[N](=O)=O)C(=O)[C@H](C)[C@H](OC(=O)CC(
    C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](
    O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[
    C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)[C@@H
    ](O)[C@@H](OC)[C@H]5OC)[C@@H]1O; CC1CC(C
    (C(O1)OC2C(CC(C(=O)C(C(C(C(OC(=O)C(C(C2C
    )OC3CC(C(C(O3)C)O)(C)O)C)C(C)COC4C(C(C(C
    (O4)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)
    NCCNS(=O)(=O)c5ccccc5N(=O)=O)C)O)NOC; C[
    C@@H]1C[C@H]([C@H]([C@@H](O1)O[C@H]2[C@H
    ](C[C@](C(=O)[C@@H]([C@@H]([C@H]([C@H](O
    C(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]3C[C@@]
    ([C@H]([C@@H](O3)C)O)(C)O)C)[C@@H](C)CO[
    C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O
    C)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NCCNS(=O)
    (=O)c5ccccc5N(=O)=O)C)O)NOC; CON[CH]1C[C
    H](C)O[CH](O[CH]2[CH](C)C[C](C)(OC(=O)NC
    CN[S](=O)(=O)c3ccccc3[N](=O)=O)C(=O)[CH]
    (C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O)[
    CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH](C
    )O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](O)
    [CH](OC)[CH]5OC)[CH]1O    		 (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,4R,6R)-3-hydroxy-4-(methoxyamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-((2-nitrophenyl)sulfonamido)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate;
    [(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{R},6~{R})-4-(methoxyamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-[(2-nitrophenyl)sulfonylamino]ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate
    36938 SJF 1 C23 H29 Cl2 N3 O5 InChI=1S/C23H29Cl2N3O5/c2
    4-18-5-4-16(9-19(18)25)33
    -12-20(30)28-10-14-2-1-3-
    17(14)21(28)23(32)27-15(1
    1-29)8-13-6-7-26-22(13)31
    /h4-5,9,13-15,17,21,29H,1
    -3,6-8,10-12H2,(H,26,31)(
    H,27,32)/t13-,14-,15-,17-
    ,21-/m0/s1;
    DSVCEMXKUZHNPU-ICWLNENESA-N    		 OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3CCC
    [CH]3CN2C(=O)COc4ccc(Cl)c(Cl)c4; O=C1NCC
    C1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)COc1ccc(C
    l)c(Cl)c1; c1cc(c(cc1OCC(=O)N2CC3CCCC3C2
    C(=O)NC(CC4CCNC4=O)CO)Cl)Cl; c1cc(c(cc1O
    CC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C
    @@H](C[C@@H]4CCNC4=O)CO)Cl)Cl; OC[C@H](C
    [C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@
    H]3CN2C(=O)COc4ccc(Cl)c(Cl)c4    		 (1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide
    36939 SJG 2 C28 H30 N6 O3 InChI=1S/C28H30N6O3/c1-3-
    36-28(35)34-23-10-4-8-21-
    20(23)12-11-18(2)25(21)37
    -26-22(9-6-15-30-26)24-13
    -16-31-27(33-24)32-19-7-5
    -14-29-17-19/h4,6,8-13,15
    -16,19,29H,3,5,7,14,17H2,
    1-2H3,(H,34,35)(H,31,32,3
    3)/t19-/m0/s1;
    FAXJSCJHZCBHCM-IBGZPJMESA-N    		 CCOC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccn
    c(n4)N[C@H]5CCCNC5)C; CCOC(=O)Nc1cccc2c1
    ccc(c2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)C;
    CCOC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]
    5CCCNC5)n4)c(C)ccc12; CCOC(=O)Nc1cccc2c(
    Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc1
    2    		 ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
    36940 SJH 0 C56 H93 N5 O22 InChI=1S/C56H93N5O22/c1-2
    6(2)20-39(62)79-45-31(7)4
    4(28(4)25-75-53-48(73-16)
    47(72-15)41(63)34(10)78-5
    3)81-51(67)33(9)46(80-40-
    23-55(13,69)50(66)35(11)7
    7-40)30(6)43(82-52-42(64)
    37(59-74-17)21-29(5)76-52
    )27(3)22-56(14,49(65)32(4
    5)8)83-54(68)57-18-19-60-
    36(12)58-24-38(60)61(70)7
    1/h24,26-35,40-48,50,52-5
    3,63-64,66,69H,18-23,25H2
    ,1-17H3,(H,57,68)/b59-37+
    /t27-,28-,29+,30+,31-,32+
    ,33+,34+,35-,40-,41+,42+,
    43-,44+,45+,46-,47+,48+,5
    0-,52-,53+,55+,56-/m0/s1;
    WIXZUCMALGKNIO-BQELURNMSA-N    		 CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)
    (OC(=O)NCCn3c(C)ncc3[N+]([O-])=O)C(=O)[C
    H](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O
    )[CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH]
    (C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](
    O)[CH](OC)[CH]5OC)[CH]1O; Cc1ncc(n1CCNC(
    =O)O[C@]2(C[C@@H]([C@@H]([C@H]([C@@H]([C
    @H](C(=O)O[C@@H]([C@@H]([C@H]([C@H](C2=O
    )C)OC(=O)CC(C)C)C)[C@@H](C)CO[C@H]3[C@@H
    ]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)C)O[C
    @H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)C)O[
    C@H]5[C@@H](/C(=N/OC)/C[C@H](O5)C)O)C)C)
    [N+](=O)[O-]; CO\N=C1/C[C@@H](C)O[C@@H](
    O[C@H]2[C@@H](C)C[C@](C)(OC(=O)NCCn3c(C)
    ncc3[N+]([O-])=O)C(=O)[C@H](C)[C@H](OC(=
    O)CC(C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C
    @@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C
    )O4)[C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)
    [C@@H](O)[C@@H](OC)[C@H]5OC)[C@@H]1O; Cc
    1ncc(n1CCNC(=O)OC2(CC(C(C(C(C(C(=O)OC(C(
    C(C(C2=O)C)OC(=O)CC(C)C)C)C(C)COC3C(C(C(
    C(O3)C)O)OC)OC)C)OC4CC(C(C(O4)C)O)(C)O)C
    )OC5C(C(=NOC)CC(O5)C)O)C)C)[N+](=O)[O-]    		 (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,6R,E)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate;
    [(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate
    36941 SJI 12 C24 H36 N4 O2 InChI=1S/C24H36N4O2/c1-4-
    25-23(29)19-8-9-22-20(14-
    19)26-18(3)28(22)21-10-13
    -27(15-17(21)2)16-24(30)1
    1-6-5-7-12-24/h8-9,14,17,
    21,30H,4-7,10-13,15-16H2,
    1-3H3,(H,25,29)/t17-,21-/
    m0/s1;
    WGCGFOZDARLLJO-UWJYYQICSA-N    		 CCNC(=O)c1ccc2c(c1)nc(n2[C@H]3CCN(C[C@@H
    ]3C)CC4(CCCCC4)O)C; CCNC(=O)c1ccc2n([C@H
    ]3CCN(C[C@@H]3C)CC4(O)CCCCC4)c(C)nc2c1;
    CCNC(=O)c1cc2nc(C)n(C3CCN(CC4(O)CCCCC4)C
    C3C)c2cc1; CCNC(=O)c1ccc2c(c1)nc(n2C3CCN
    (CC3C)CC4(CCCCC4)O)C; CCNC(=O)c1ccc2n([C
    H]3CCN(C[CH]3C)CC4(O)CCCCC4)c(C)nc2c1    		 N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide
    36942 SJJ
    CHEMBL1957085
    ZINC000073296412    		 2 C17 H15 N3 O3 InChI=1S/C17H15N3O3/c1-22
    -14-4-2-13(3-5-14)16-15(2
    0-11-23-16)17(21)19-10-12
    -6-8-18-9-7-12/h2-9,11H,1
    0H2,1H3,(H,19,21);
    NDXJIXWTFPGHAI-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ocnc2C(=O)NCc3ccncc3; COc1
    ccc(cc1)c2c(nco2)C(=O)NCc3ccncc3; O=C(c2
    ncoc2c1ccc(OC)cc1)NCc3ccncc3    		 5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE-4-CARBOXAMIDE
    36943 SJK 2 C9 H11 N3 O2 S2 InChI=1S/C9H11N3O2S2/c13-
    7(10-1-3-15)6-5-11-9-12(8
    (6)14)2-4-16-9/h5,15H,1-4
    H2,(H,10,13);
    QRIGZEVZGUQHGF-UHFFFAOYSA-N    		 C1CSC2=NC=C(C(=O)N21)C(=O)NCCS; SCCNC(=O
    )C1=CN=C2SCCN2C1=O    		 5-oxidanylidene-~{N}-(2-sulfanylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
    36944 SJL 1 C24 H24 F2 N6 O InChI=1S/C24H24F2N6O/c1-1
    4-6-5-7-21(30-14)18-12-19
    (25)16(11-20(18)26)17-10-
    15-13-29-24(28-2)31-22(15
    )32(23(17)33)9-4-3-8-27/h
    5-7,10-13H,3-4,8-9,27H2,1
    -2H3,(H,28,29,31);
    NELFAFAXIZFQJB-UHFFFAOYSA-N    		 CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(F)c(c
    c3F)c4cccc(C)n4; Cc1cccc(n1)c2cc(c(cc2F)
    C3=Cc4cnc(nc4N(C3=O)CCCCN)NC)F    		 8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    36945 SJM 2 C29 H28 N6 O2 InChI=1S/C29H28N6O2/c1-3-
    7-26(36)34-24-11-4-9-22-2
    1(24)13-12-19(2)27(22)37-
    28-23(10-6-16-31-28)25-14
    -17-32-29(35-25)33-20-8-5
    -15-30-18-20/h4,6,9-14,16
    -17,20,30H,5,8,15,18H2,1-
    2H3,(H,34,36)(H,32,33,35)
    /t20-/m0/s1;
    NYJNJBQWBJXYJJ-FQEVSTJZSA-N    		 CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]
    5CCCNC5)n4)c(C)ccc12; CC#CC(=O)Nc1cccc2c
    (Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)cc
    c12; CC#CC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3
    )c4ccnc(n4)NC5CCCNC5)C; CC#CC(=O)Nc1cccc
    2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCC
    NC5)C    		 ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide
    36946 SJN
    ZINC000008627647    		 1 C10 H8 N2 O3 InChI=1S/C10H8N2O3/c1-5-2
    -3-6-8(13)7(10(14)15)4-11
    -9(6)12-5/h2-4H,1H3,(H,14
    ,15)(H,11,12,13);
    WHJTTWIMQIGVJK-UHFFFAOYSA-N    		 Cc1ccc2C(=O)C(=CNc2n1)C(O)=O; Cc1ccc2c(n
    1)NC=C(C2=O)C(=O)O    		 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid;
    7-methyl-4-oxidanylidene-3~{H}-1,8-naphthyridine-3-carboxylic acid;
    1,4-Dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;
    1,4-Dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;
    7-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylic acid;
    3-Carboxy-4-hydroxy-7-methyl-1,8-naphthyridine
    36947 SJO 0 C12 H18 N5 O8 P InChI=1S/C12H18N5O8P/c1-4
    -14-6-9(15-12(13)16-10(6)
    19)17(4)11-8(23-2)7(18)5(
    25-11)3-24-26(20,21)22/h5
    ,7-8,11,18H,3H2,1-2H3,(H2
    ,20,21,22)(H3,13,15,16,19
    )/t5-,7-,8-,11-/m1/s1;
    WTQBWOMAWHYVTP-IOSLPCCCSA-N    		 Cc1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)OC)N=
    C(NC2=O)N; CO[C@@H]1[C@H](O)[C@@H](CO[P]
    (O)(O)=O)O[C@H]1n2c(C)nc3C(=O)NC(=Nc23)N
    ; Cc1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3
    )COP(=O)(O)O)O)OC)N=C(NC2=O)N; CO[CH]1[C
    H](O)[CH](CO[P](O)(O)=O)O[CH]1n2c(C)nc3C
    (=O)NC(=Nc23)N    		 [(2R,3R,4R,5R)-5-(2-azanyl-8-methyl-6-oxidanylidene-1H-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    36948 SJP
    ZINC000263621241    		 0 C27 H52 F N7 O11 InChI=1S/C27H52FN7O11/c28
    -12(8-31)18(37)24(40)35-1
    6-5-15(34)21(44-25-13(32)
    3-1-10(6-29)41-25)23(19(1
    6)38)46-27-20(39)22(17(9-
    36)43-27)45-26-14(33)4-2-
    11(7-30)42-26/h10-23,25-2
    7,36-39H,1-9,29-34H2,(H,3
    5,40)/t10-,11+,12+,13+,14
    +,15-,16+,17+,18-,19-,20+
    ,21+,22+,23+,25+,26+,27-/
    m0/s1;
    XWTWBGQMVSXRIE-ZLDKHCKJSA-N    		 NC[CH](F)[CH](O)C(=O)N[CH]1C[CH](N)[CH](
    O[CH]2O[CH](CN)CC[CH]2N)[CH](O[CH]3O[CH]
    (CO)[CH](O[CH]4O[CH](CN)CC[CH]4N)[CH]3O)
    [CH]1O; FC(CN)C(O)C(=O)NC4C(O)C(OC2OC(C(
    OC1OC(CN)CCC1N)C2O)CO)C(OC3OC(CN)CCC3N)C
    (N)C4; C1CC(C(OC1CN)OC2C(CC(C(C2OC3C(C(C
    (O3)CO)OC4C(CCC(O4)CN)N)O)O)NC(=O)C(C(CN
    )F)O)N)N; NC[C@@H](F)[C@H](O)C(=O)N[C@@H
    ]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@
    H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@
    H]4O[C@@H](CN)CC[C@H]4N)[C@H]3O)[C@H]1O;
    C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H]
    (C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO)O[C@@H]4[C@@H](CC[C@@H](O4
    )CN)N)O)O)NC(=O)[C@H]([C@@H](CN)F)O)N)N    		 (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
    36949 SJQ 4 C15 H19 Cl F2 N4 O2 InChI=1S/C15H19ClF2N4O2/c
    16-13-11(7-19-20-14(13)24
    )21-5-6-22(12(23)9-21)8-1
    0-1-3-15(17,18)4-2-10/h7,
    10H,1-6,8-9H2,(H,20,24);
    GVYMARZIBMLWCR-UHFFFAOYSA-N    		 C1CC(CCC1CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl
    )(F)F; FC1(F)CCC(CC1)CN2CCN(CC2=O)C3=C(C
    l)C(=O)NN=C3    		 4-[4-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-3-oxidanylidene-piperazin-1-yl]-5-chloranyl-1~{H}-pyridazin-6-one
    36950 SJR
    CHEMBL1571193
    ZINC000000338601    		 1 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c1-17
    -11-7-5-10(6-8-11)13(16)1
    5-12-4-2-3-9-14-12/h2-9H,
    1H3,(H,14,15,16);
    YFXWAMDABVLKSA-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)Nc2ccccn2; O=C(Nc1ncccc
    1)c2ccc(OC)cc2    		 4-methoxy-N-(pyridin-2-yl)benzamide
    36951 SJS 1 C21 H18 F2 N6 O2 InChI=1S/C21H18F2N6O2/c22
    -14-2-1-3-15(23)18(14)11-
    8-13-19(27-28-20(13)24-10
    -11)16-9-17(31)26-21(25-1
    6)29-6-4-12(30)5-7-29/h1-
    3,8-10,12,30H,4-7H2,(H,24
    ,27,28)(H,25,26,31);
    CAASTELLWPCGBG-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)c2cc3c([nH]nc3nc2)C4=CC(=O
    )NC(=N4)N5CCC(CC5)O)F; OC1CCN(CC1)C2=NC(
    =CC(=O)N2)c3[nH]nc4ncc(cc34)c5c(F)cccc5F    		 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one
    36952 SJT 8 C28 H45 N O8 InChI=1S/C28H45NO8/c1-17(
    10-13-24-26(32)27(6,33)16
    -28(7,34-8)37-24)9-12-23-
    18(2)15-22(20(4)36-23)29-
    25(31)14-11-19(3)35-21(5)
    30/h9-11,13-14,18-20,22-2
    4,26,32-33H,12,15-16H2,1-
    8H3,(H,29,31)/b13-10+,14-
    11-,17-9+/t18-,19-,20+,22
    +,23-,24+,26+,27-,28-/m0/
    s1;
    KFBJURVXOOMXKK-GSHHMAPISA-N    		 C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C
    /[C@@H]2[C@H]([C@@](C[C@@](O2)(C)OC)(C)O
    )O)C)NC(=O)/C=C\[C@H](C)OC(=O)C; CC1CC(C
    (OC1CC=C(C)C=CC2C(C(CC(O2)(C)OC)(C)O)O)C
    )NC(=O)C=CC(C)OC(=O)C; CO[C]1(C)C[C](C)(
    O)[CH](O)[CH](O1)C=CC(C)=CC[CH]2O[CH](C)
    [CH](C[CH]2C)NC(=O)C=C[CH](C)OC(C)=O; CO
    [C@]1(C)C[C@](C)(O)[C@H](O)[C@H](O1)/C=C
    /C(C)=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2
    C)NC(=O)\C=C/[C@H](C)OC(C)=O    		 spliceostatin A (form II);
    [(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate
    36953 SJU
    ZINC000001841060    		 6 C6 H6 O3 InChI=1S/C6H6O3/c7-6(8)4-
    5-2-1-3-9-5/h1-3H,4H2,(H,
    7,8);
    VYSRZETUSAOIMP-UHFFFAOYSA-N    		 OC(=O)Cc1occc1; c1cc(oc1)CC(=O)O; O=C(O)
    Cc1ccco1    		 (furan-2-yl)acetic acid
    36954 SJV 2 C27 H28 N6 O3 InChI=1S/C27H28N6O3/c1-17
    -10-11-19-20(7-3-9-22(19)
    33-27(34)35-2)24(17)36-25
    -21(8-5-14-29-25)23-12-15
    -30-26(32-23)31-18-6-4-13
    -28-16-18/h3,5,7-12,14-15
    ,18,28H,4,6,13,16H2,1-2H3
    ,(H,33,34)(H,30,31,32)/t1
    8-/m0/s1;
    FMMZPTONJKUBJE-SFHVURJKSA-N    		 Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)NC5CCCNC
    5)cccc2NC(=O)OC; Cc1ccc2c(c1Oc3c(cccn3)c
    4ccnc(n4)N[C@H]5CCCNC5)cccc2NC(=O)OC; CO
    C(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCC
    NC5)n4)c(C)ccc12; COC(=O)Nc1cccc2c(Oc3nc
    ccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12    		 methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
    36955 SJW
    ZINC000019682806    		 0 C8 H9 N O2 InChI=1S/C8H9NO2/c10-8(11
    )4-3-7-2-1-5-9-6-7/h1-2,5
    -6H,3-4H2,(H,10,11);
    WDGXIUUWINKTGP-UHFFFAOYSA-N    		 OC(=O)CCc1cccnc1; c1cc(cnc1)CCC(=O)O 3-pyridin-3-ylpropanal
    36956 SJX 2 C24 H25 Cl N6 O InChI=1S/C24H25ClN6O/c1-1
    5-6-5-7-21(29-15)16-8-9-1
    8(20(25)13-16)19-12-17-14
    -28-24(27-2)30-22(17)31(2
    3(19)32)11-4-3-10-26/h5-9
    ,12-14H,3-4,10-11,26H2,1-
    2H3,(H,27,28,30);
    YASIXTGDNNJPQS-UHFFFAOYSA-N    		 CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccc(cc3C
    l)c4cccc(C)n4; Cc1cccc(n1)c2ccc(c(c2)Cl)
    C3=Cc4cnc(nc4N(C3=O)CCCCN)NC    		 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    36957 SJY 1 C17 H12 O3 S InChI=1S/C17H12O3S/c1-11-
    4-6-15-13(9-11)14(10-17(1
    8)19)16(20-15)7-5-12-3-2-
    8-21-12/h2-4,6,8-9H,10H2,
    1H3,(H,18,19);
    IEIHBCBAJNGRHJ-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)CC(=O)O; C
    c1ccc2oc(C#Cc3sccc3)c(CC(O)=O)c2c1    		 2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid
    36958 SJZ 1 C22 H18 O3 InChI=1S/C22H18O3/c1-15-1
    8(17-6-3-2-4-7-17)8-5-9-1
    9(15)20-14-16(10-12-21(20
    )23)11-13-22(24)25/h2-14,
    23H,1H3,(H,24,25)/b13-11+;
    OOQAHTQNBHHYCI-ACCUITESSA-N    		 Cc1c(cccc1c2cc(ccc2O)/C=C/C(=O)O)c3ccccc
    3; Cc1c(cccc1c2cc(C=CC(O)=O)ccc2O)c3cccc
    c3; Cc1c(cccc1c2cc(ccc2O)C=CC(=O)O)c3ccc
    cc3; Cc1c(cccc1c2cc(/C=C/C(O)=O)ccc2O)c3
    ccccc3    		 (~{E})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid
    36959 SK0
    CHEMBL1160787
    ZINC000003783980    		 2 C16 H16 Cl N O2 InChI=1S/C16H16ClNO2/c17-
    15-11-6-7-18-9-13(10-4-2-
    1-3-5-10)12(11)8-14(19)16
    (15)20/h1-5,8,13,18-20H,6
    -7,9H2/t13-/m1/s1;
    GHWJEDJMOVUXEC-CYBMUJFWSA-N    		 c1ccc(cc1)C2CNCCc3c2cc(c(c3Cl)O)O; Oc1cc
    2[CH](CNCCc2c(Cl)c1O)c3ccccc3; c31c(CCNC
    C1c2ccccc2)c(Cl)c(c(c3)O)O; c1ccc(cc1)[C
    @H]2CNCCc3c2cc(c(c3Cl)O)O; Oc1cc2[C@H](C
    NCCc2c(Cl)c1O)c3ccccc3    		 (1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
    36960 SK1
    CHEMBL158405
    ZINC000013438830    		 1 C21 H27 N5 O5 S InChI=1S/C21H27N5O5S/c1-1
    4(20(28)24-11-15-7-9-17(1
    0-8-15)19(22)23)25-21(29)
    18(12-27)26-32(30,31)13-1
    6-5-3-2-4-6-16/h2-10,14,1
    8,26-27H,11-13H2,1H3,(H3,
    22,23)(H,24,28)(H,25,29)/
    t14-,18+/m0/s1;
    QJNHUFOFEMCMGR-KBXCAEBGSA-N    		 C[CH](NC(=O)[CH](CO)N[S](=O)(=O)Cc1ccccc
    1)C(=O)NCc2ccc(cc2)C(N)=N; [H]N=C(c1ccc(
    cc1)CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)Cc2c
    cccc2)N; C[C@H](NC(=O)[C@@H](CO)N[S](=O)
    (=O)Cc1ccccc1)C(=O)NCc2ccc(cc2)C(N)=N; [
    H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[
    C@@H](CO)NS(=O)(=O)Cc2ccccc2)/N; O=S(=O)
    (NC(C(=O)NC(C(=O)NCc1ccc(C(=[N@H])N)cc1)
    C)CO)Cc2ccccc2    		 N-(BENZYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZYL}-L-ALANINAMIDE
    36961 SK2
    CHEMBL1185001
    DB08549
    ZINC000014952675    		 1 C19 H21 N3 O6 S InChI=1S/C19H21N3O6S/c1-2
    0-18(23)17-10-14-7-8-16(2
    1-29(25,26)27)9-15(14)11-
    22(17)19(24)28-12-13-5-3-
    2-4-6-13/h2-9,17,21H,10-1
    2H2,1H3,(H,20,23)(H,25,26
    ,27)/t17-/m0/s1;
    MFDBNNQUDZFSES-KRWDZBQOSA-N    		 CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OCc3cccc
    c3)NS(=O)(=O)O; CNC(=O)[C@@H]1Cc2ccc(N[S
    ](O)(=O)=O)cc2CN1C(=O)OCc3ccccc3; CNC(=O
    )C1Cc2ccc(cc2CN1C(=O)OCc3ccccc3)NS(=O)(=
    O)O; O=S(=O)(O)Nc1ccc3c(c1)CN(C(=O)OCc2c
    cccc2)C(C(=O)NC)C3; CNC(=O)[CH]1Cc2ccc(N
    [S](O)(=O)=O)cc2CN1C(=O)OCc3ccccc3    		 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER
    36962 SK3
    ZINC000100574496    		 1 C12 H17 N O4 InChI=1S/C12H17NO4/c14-9-
    8(10(15)12(17)11(9)16)13-
    6-7-4-2-1-3-5-7/h1-5,8-17
    H,6H2/t8-,9+,10-,11+,12-;
    AQARFUBRAYWQBH-NMZKHRHQSA-N    		 c1ccc(cc1)CNC2C(C(C(C2O)O)O)O; O[C@H]1[C
    @@H](O)[C@@H](O)[C@@H](NCc2ccccc2)[C@H]1
    O; OC2C(NCc1ccccc1)C(O)C(O)C2O; c1ccc(cc
    1)CNC2[C@H]([C@H]([C@H]([C@H]2O)O)O)O; O
    [CH]1[CH](O)[CH](O)[CH](NCc2ccccc2)[CH]1
    O    		 (1R,2R,3S,4S,5R)-5-(BENZYLAMINO)CYCLOPENTANE-1,2,3,4-TETROL
    36963 SK4
    CHEMBL462150
    ZINC000040395679    		 1 C18 H17 N3 O4 S InChI=1S/C18H17N3O4S/c1-2
    5-12-5-3-4-11(8-12)21-17-
    14-9-13(26(2,23)24)6-7-16
    (14)20-10-15(17)18(19)22/
    h3-10H,1-2H3,(H2,19,22)(H
    ,20,21);
    SEAXCOHUTXPNQE-UHFFFAOYSA-N    		 COc1cccc(c1)Nc2c3cc(ccc3ncc2C(=O)N)S(=O)
    (=O)C; COc1cccc(Nc2c(cnc3ccc(cc23)[S](C)
    (=O)=O)C(N)=O)c1; O=S(=O)(c1ccc2ncc(c(c2
    c1)Nc3cccc(OC)c3)C(=O)N)C    		 4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide
    36964 SK5
    CHEMBL571956
    ZINC000045286007    		 2 C16 H11 F3 O InChI=1S/C16H11F3O/c17-16
    (18,19)14-9-7-13(8-10-14)
    15(20)11-6-12-4-2-1-3-5-1
    2/h1-11H/b11-6+;
    KXJRYNOBBVODML-IZZDOVSWSA-N    		 FC(F)(F)c1ccc(cc1)C(=O)C=Cc2ccccc2; FC(F
    )(F)c1ccc(cc1)C(=O)\C=C\c2ccccc2; c1ccc(
    cc1)C=CC(=O)c2ccc(cc2)C(F)(F)F; c1ccc(cc
    1)/C=C/C(=O)c2ccc(cc2)C(F)(F)F    		 (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one;
    (~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
    36965 SK6
    CHEMBL3394387
    ZINC000222071365    		 1 C22 H23 N5 InChI=1S/C22H23N5/c1-16-1
    0-20(27-22(24)11-16)6-5-1
    7-12-18(15-23)14-21(13-17
    )26-9-7-19-4-2-3-8-25-19/
    h2-4,8,10-14,26H,5-7,9H2,
    1H3,(H2,24,27);
    MPQMVSXQSZLJJB-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cc(NCCc3ccccn3)cc(c2)C#N)
    c1; N#Cc2cc(cc(NCCc1ncccc1)c2)CCc3nc(N)c
    c(c3)C; Cc1cc(nc(c1)N)CCc2cc(cc(c2)NCCc3
    ccccn3)C#N    		 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
    36966 SK7
    CHEMBL1835793
    ZINC000072127815    		 2 C10 H14 N2 O4 InChI=1S/C10H14N2O4/c1-6-
    8(3-7(4-13)5-14)12(2)10(1
    6)11-9(6)15/h3,13-14H,4-5
    H2,1-2H3,(H,11,15,16);
    BIORUVJYBNBNNA-UHFFFAOYSA-N    		 CN1C(=O)NC(=O)C(=C1C=C(CO)CO)C; O=C1C(=C
    (\C=C(/CO)CO)N(C(=O)N1)C)C; CC1=C(N(C(=O
    )NC1=O)C)C=C(CO)CO    		 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione
    36967 SK8
    CHEMBL313417
    ZINC000001842518    		 3 C16 H12 F N3 S InChI=1S/C16H12FN3S/c17-1
    3-3-1-11(2-4-13)14-15(12-
    5-7-18-8-6-12)20-9-10-21-
    16(20)19-14/h1-8H,9-10H2;
    YOELZIQOLWZLQC-UHFFFAOYSA-N    		 Fc1ccc(cc1)c2nc3SCCn3c2c4ccncc4; c1cc(cc
    c1c2c(n3c(n2)SCC3)c4ccncc4)F; Fc4ccc(c1n
    c3SCCn3c1c2ccncc2)cc4    		 6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole;
    SKF-86002
    36968 SK9
    CHEMBL1618198
    ZINC000003996039    		 1 C18 H20 Cl N O2 InChI=1S/C18H20ClNO2/c1-1
    1-4-3-5-12(8-11)15-10-20(
    2)7-6-13-14(15)9-16(21)18
    (22)17(13)19/h3-5,8-9,15,
    21-22H,6-7,10H2,1-2H3/t15
    -/m1/s1;
    JXMYTVOBSFOHAF-OAHLLOKOSA-N    		 Cc1cccc(c1)[C@H]2CN(CCc3c2cc(c(c3Cl)O)O)
    C; CN1CCc2c(Cl)c(O)c(O)cc2[C@H](C1)c3ccc
    c(C)c3; Cc1cccc(c1)C2CN(CCc3c2cc(c(c3Cl)
    O)O)C; c2(cc3C(c1cccc(c1)C)CN(CCc3c(c2O)
    Cl)C)O; CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)c
    3cccc(C)c3    		 (1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
    36969 SKA
    CHEMBL287837
    DB08550
    ZINC000024714117    		 2 C9 H9 Cl2 N InChI=1S/C9H9Cl2N/c10-8-2
    -1-6-3-4-12-5-7(6)9(8)11/
    h1-2,12H,3-5H2;
    WFPUBEDBBOGGIQ-UHFFFAOYSA-N    		 Clc1ccc2CCNCc2c1Cl; Clc1c(Cl)ccc2c1CNCC2
    ; c1cc(c(c2c1CCNC2)Cl)Cl    		 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE;
    SK&F 64139
    36970 SKB
    CHEMBL4865301
    ZINC000004792647    		 2 C16 H11 F3 O InChI=1S/C16H11F3O/c17-16
    (18,19)14-8-4-7-13(11-14)
    15(20)10-9-12-5-2-1-3-6-1
    2/h1-11H/b10-9+;
    PBGSCTPDAVCTBJ-MDZDMXLPSA-N    		 c1ccc(cc1)/C=C/C(=O)c2cccc(c2)C(F)(F)F;
    FC(F)(F)c1cccc(c1)C(=O)/C=C/c2ccccc2; c1
    ccc(cc1)C=CC(=O)c2cccc(c2)C(F)(F)F; FC(F
    )(F)c1cccc(c1)C(=O)C=Cc2ccccc2    		 (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one;
    (~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
    36971 SKC 1 C24 H20 Cl F2 N5 O InChI=1S/C24H20ClF2N5O/c1
    -31-22(33)19-12-32(21-17(
    3-2-10-29-21)14-4-6-15(25
    )7-5-14)13-24(19,30-23(31
    )28)18-11-16(26)8-9-20(18
    )27/h2-11,19H,12-13H2,1H3
    ,(H2,28,30)/t19-,24+/m0/s
    1;
    JZQJSLYBFWXABF-YADARESESA-N    		 CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3c4cc
    c(Cl)cc4)c5cc(F)ccc5F; CN1C(=O)C2CN(CC2(
    NC1=N)c3cc(ccc3F)F)c4c(cccn4)c5ccc(cc5)C
    l; Clc1ccc(cc1)c1cccnc1N1CC2(NC(=N)N(C)C
    (=O)C2C1)c1cc(F)ccc1F; [H]/N=C/1\N[C@]2(
    CN(C[C@H]2C(=O)N1C)c3c(cccn3)c4ccc(cc4)C
    l)c5cc(ccc5F)F; CN1C(=N)N[C@]2(CN(C[C@H]
    2C1=O)c3ncccc3c4ccc(Cl)cc4)c5cc(F)ccc5F    		 (2E,4aR,7aS)-6-[3-(4-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
    36972 SKD 4 C11 H17 N O8 InChI=1S/C11H17NO8/c1-4(1
    4)12-7-5(15)2-11(10(17)18
    )19-8(6(16)3-13)9(7)20-11
    /h5-9,13,15-16H,2-3H2,1H3
    ,(H,12,14)(H,17,18)/t5-,6
    +,7+,8+,9+,11+/m0/s1;
    NCMJSVDTRDLWJE-YRMXFSIDSA-N    		 O=C(NC1C(O)CC2(OC1C(O2)C(O)CO)C(=O)O)C;
    CC(=O)N[C@@H]1[C@@H](O)C[C@]2(O[C@H]([C@
    H](O)CO)[C@@H]1O2)C(O)=O; CC(=O)N[CH]1[C
    H](O)C[C]2(O[CH]([CH](O)CO)[CH]1O2)C(O)=
    O; CC(=O)N[C@@H]1[C@H](C[C@@]2(O[C@H]1[C
    @H](O2)[C@@H](CO)O)C(=O)O)O; CC(=O)NC1C(
    CC2(OC1C(O2)C(CO)O)C(=O)O)O    		 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID;
    2,7-ANHYDRO-NEU5AC
    36973 SKE
    CHEMBL191003
    ZINC000003938688    		 15 C15 H12 F2 N6 O3 S InChI=1S/C15H12F2N6O3S/c1
    6-10-2-1-3-11(17)12(10)13
    (24)23-14(18)21-15(22-23)
    20-8-4-6-9(7-5-8)27(19,25
    )26/h1-7H,(H2,19,25,26)(H
    3,18,20,21,22);
    KDKUVYLMPJIGKA-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)
    S(=O)(=O)N)N)F; O=C(c1c(F)cccc1F)n2nc(nc
    2N)Nc3ccc(cc3)S(=O)(=O)N; Nc1nc(Nc2ccc(c
    c2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F    		 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide
    36974 SKF
    CHEMBL26717
    DB03468
    ZINC000020397736    		 2 C9 H12 N2 O2 S InChI=1S/C9H12N2O2S/c10-1
    4(12,13)9-2-1-7-3-4-11-6-
    8(7)5-9/h1-2,5,11H,3-4,6H
    2,(H2,10,12,13);
    UGLLZXSYRBMNOS-UHFFFAOYSA-N    		 O=S(=O)(c1ccc2c(c1)CNCC2)N; c1cc2c(cc1S(
    =O)(=O)N)CNCC2; N[S](=O)(=O)c1ccc2CCNCc2
    c1    		 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE
    36975 SKG
    ZINC000001707292    		 2 C7 H15 N O2 InChI=1S/C7H15NO2/c1-4(2)
    5(3)6(8)7(9)10/h4-6H,8H2,
    1-3H3,(H,9,10)/t5-,6-/m0/
    s1;
    VFEDCKXLINRKLV-WDSKDSINSA-N    		 CC(C)C(C)C(C(=O)O)N; C[C@H]([C@@H](C(=O)
    O)N)C(C)C; CC(C)[CH](C)[CH](N)C(O)=O; CC
    (C)[C@H](C)[C@H](N)C(O)=O    		 4-methylisoleucine;
    2~{S},3~{S})-2-azanyl-3,4-dimethyl-pentanoic acid
    36976 SKH 0 C12 H22 N2 O6 InChI=1S/C12H22N2O6/c1-12
    (20,7-10(16)17)6-9(15)14-
    5-3-2-4-8(13)11(18)19/h8,
    20H,2-7,13H2,1H3,(H,14,15
    )(H,16,17)(H,18,19)/t8-,1
    2-/m0/s1;
    AIRHRYXMAJQOFD-UFBFGSQYSA-N    		 C[C](O)(CC(O)=O)CC(=O)NCCCC[CH](N)C(O)=O
    ; CC(CC(=O)NCCCCC(C(=O)O)N)(CC(=O)O)O; C
    [C@](CC(=O)NCCCC[C@@H](C(=O)O)N)(CC(=O)O
    )O; C[C@@](O)(CC(O)=O)CC(=O)NCCCC[C@H](N
    )C(O)=O    		 (3~{S})-5-[[(5~{S})-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid
    36977 SKI
    CHEMBL97771
    ZINC000001386783    		 2 C22 H19 N3 O3 InChI=1S/C22H19N3O3/c1-26
    -20-12-18-19(13-21(20)27-
    2)23-14-24-22(18)25-15-8-
    10-17(11-9-15)28-16-6-4-3
    -5-7-16/h3-14H,1-2H3,(H,2
    3,24,25);
    DMWVGXGXHPOEPT-UHFFFAOYSA-N    		 COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
    ; COc1cc2c(cc1OC)ncnc2Nc3ccc(cc3)Oc4cccc
    c4; COc1cc2c(cc1OC)ncnc2Nc1ccc(Oc2ccccc2
    )cc1    		 6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine
    36978 SKJ
    ZINC000013355117    		 2 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-4-
    5(2)6(8)7(9)10/h5-6H,3-4,
    8H2,1-2H3,(H,9,10)/t5-,6+
    /m1/s1;
    KWSUGULOZFMUDH-RITPCOANSA-N    		 CCC[CH](C)[CH](N)C(O)=O; CCC[C@@H](C)[C@
    H](N)C(O)=O; CCCC(C)C(C(=O)O)N; CCC[C@@H
    ](C)[C@@H](C(=O)O)N    		 beta-methylnorleucine;
    (2~{S},3~{R})-2-azanyl-3-methyl-hexanoic acid
    36979 SKK
    CHEMBL1929396
    DB12417
    ZINC000070647144    		 2 C19 H25 N7 O2 InChI=1S/C19H25N7O2/c1-13
    -7-16-21-9-14(11-26(16)24
    -13)18(28)22-12-19(2,3)23
    -10-17(27)25-6-4-5-15(25)
    8-20/h7,9,11,15,23H,4-6,1
    0,12H2,1-3H3,(H,22,28)/t1
    5-/m0/s1;
    LDXYBEHACFJIEL-HNNXBMFYSA-N    		 N#CC3N(C(=O)CNC(C)(C)CNC(=O)c1cn2nc(cc2n
    c1)C)CCC3; Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C
    )NCC(=O)N3CCC[C@H]3C#N; Cc1cc2ncc(cn2n1)
    C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N; Cc1cc2n
    cc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[CH]3
    C#N    		 N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide;
    Anagliptin
    36980 SKL
    ZINC000005174228    		 1 C21 H14 Cl N3 O4 InChI=1S/C21H14ClN3O4/c1-
    12-2-9-19-18(10-12)24-21(
    29-19)13-3-5-14(6-4-13)23
    -20(26)16-11-15(25(27)28)
    7-8-17(16)22/h2-11H,1H3,(
    H,23,26);
    QOGCYSGDLXDRAI-UHFFFAOYSA-N    		 Cc1ccc2c(c1)nc(o2)c3ccc(cc3)NC(=O)c4cc(c
    cc4Cl)[N+](=O)[O-]; Cc1ccc2oc(nc2c1)c3cc
    c(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3; [O
    -][N+](=O)c1cc(c(Cl)cc1)C(=O)Nc1ccc(cc1)
    c1nc2cc(C)ccc2o1    		 2-chloro-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
    36981 SKM
    CHEMBL290345
    ZINC000003860720    		 63 C7 H10 O5 InChI=1S/C7H10O5/c8-4-1-3
    (7(11)12)2-5(9)6(4)10/h1,
    4-6,8-10H,2H2,(H,11,12)/t
    4-,5-,6-/m1/s1;
    JXOHGGNKMLTUBP-HSUXUTPPSA-N    		 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O; C1
    C(C(C(C=C1C(=O)O)O)O)O; C1[C@H]([C@@H]([
    C@@H](C=C1C(=O)O)O)O)O; O[CH]1CC(=C[CH](
    O)[CH]1O)C(O)=O; O=C(O)C1=CC(O)C(O)C(O)C
    1    		 (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID;
    SHIKIMATE
    36982 SKN
    CHEMBL5188533    		 6 C24 H27 B N4 O4 InChI=1S/C24H27BN4O4/c1-2
    -17-9-6-10-19(13-17)15-22
    (25(32)33)29-23(30)20(14-
    18-7-4-3-5-8-18)28-24(31)
    21-16-26-11-12-27-21/h3-1
    3,16,20,22,32-33H,2,14-15
    H2,1H3,(H,28,31)(H,29,30)
    /t20-,22-/m0/s1;
    RQXXOBNVVACHIB-UNMCSNQZSA-N    		 CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=
    O)c3cnccn3)B(O)O)c1; B(C(Cc1cccc(c1)CC)N
    C(=O)C(Cc2ccccc2)NC(=O)c3cnccn3)(O)O; B(
    [C@H](Cc1cccc(c1)CC)NC(=O)[C@H](Cc2ccccc
    2)NC(=O)c3cnccn3)(O)O; CCc1cccc(C[C@H](N
    C(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)B(O)
    O)c1    		 ((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid;
    [(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid;
    [2-(3-ethylphenyl)-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]ethyl]boronic acid
    36983 SKO
    CHEMBL3586660
    ZINC000261075378    		 3 C17 H25 N5 InChI=1S/C17H25N5/c1-13-1
    1-15(20-16(18)12-13)8-7-1
    4-5-4-6-17(21-14)22(3)10-
    9-19-2/h4-6,11-12,19H,7-1
    0H2,1-3H3,(H2,18,20);
    AVQUEPVPLWZPMB-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cccc(n2)N(C)CCNC; CNCC
    N(C)c1cccc(CCc2cc(C)cc(N)n2)n1    		 N'-[6-[2-(6-AZANYL-4-METHYL-PYRIDIN-2-YL)ETHYL]PYRIDIN-2-YL]-N,N'-DIMETHYL-ETHANE-1,2-DIAMINE
    36984 SKP
    DB03116
    ZINC000016052263    		 2 C10 H16 O14 P2 InChI=1S/C10H16O14P2/c1-1
    0(9(14)15,24-26(19,20)21)
    22-5-2-4(8(12)13)3-6(7(5)
    11)23-25(16,17)18/h3,5-7,
    11H,2H2,1H3,(H,12,13)(H,1
    4,15)(H2,16,17,18)(H2,19,
    20,21)/t5-,6-,7+,10+/m1/s
    1;
    QUQKBSPZUVNKIF-JQCUSGDOSA-N    		 C[C](O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O
    )C(O)=O)(O[P](O)(O)=O)C(O)=O; O=C(O)C(OP
    (=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)
    O)C; CC(C(=O)O)(OC1CC(=CC(C1O)OP(=O)(O)O
    )C(=O)O)OP(=O)(O)O; C[C@](C(=O)O)(O[C@@H
    ]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O)O
    P(=O)(O)O; C[C@](O[C@@H]1CC(=C[C@@H](O[P
    ](O)(O)=O)[C@H]1O)C(O)=O)(O[P](O)(O)=O)C
    (O)=O    		 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPHONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID;
    5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPHATE
    36985 SKQ 4 C14 H19 Cl N4 O2 InChI=1S/C14H19ClN4O2/c15
    -13-11(8-16-17-14(13)21)1
    8-6-7-19(12(20)9-18)10-4-
    2-1-3-5-10/h8,10H,1-7,9H2
    ,(H,17,21);
    XKGWJQQBZFNYMZ-UHFFFAOYSA-N    		 ClC1=C(C=NNC1=O)N2CCN(C3CCCCC3)C(=O)C2;
    C1CCC(CC1)N2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl    		 5-chloranyl-4-(4-cyclohexyl-3-oxidanylidene-piperazin-1-yl)-1~{H}-pyridazin-6-one;
    GFB-9289
    36986 SKR 1 C23 H37 N O5 InChI=1S/C23H37NO5/c1-12(
    10-24-14(3)25)17-8-19(26)
    23(4)9-18-15(11-29-5)6-7-
    16(18)13(2)21(27)22(28)20
    (17)23/h9,12-13,15-16,19,
    21-22,26-28H,6-8,10-11H2,
    1-5H3,(H,24,25)/b18-9-/t1
    2-,13-,15-,16+,19+,21-,22
    -,23+/m1/s1;
    VGNIDQRGZSBUED-FXMNBVRKSA-N    		 COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H
    ](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)[C@H](
    C)CNC(C)=O; C[C@@H]1[C@@H]\2CC[C@@H](/C2
    =C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O)[C
    @H](C)CNC(=O)C)O)C)COC; COC[CH]1CC[CH]2[
    CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)
    C=C12)[CH](C)CNC(C)=O; CC1C2CCC(C2=CC3(C
    (CC(=C3C(C1O)O)C(C)CNC(=O)C)O)C)COC    		 ~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,8,9-tris(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide
    36987 SKT
    CHEMBL34615
    ZINC000003804535    		 1 C16 H16 O7 InChI=1S/C16H16O7/c17-11-
    4-1-9(2-5-11)3-6-14(19)23
    -13-8-10(16(21)22)7-12(18
    )15(13)20/h1-7,12-13,15,1
    7-18,20H,8H2,(H,21,22)/b6
    -3+/t12-,13-,15-/m1/s1;
    GVECSFFLZYNEBO-PDXJTRCTSA-N    		 c1cc(ccc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)
    O; O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)
    [CH]1O)C(O)=O; c1cc(ccc1/C=C/C(=O)O[C@@H
    ]2CC(=C[C@H]([C@H]2O)O)C(=O)O)O; O[C@@H]
    1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@
    H]1O)C(O)=O    		 (3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid
    36988 SKU 2 C18 H14 Cl N O7 S3 InChI=1S/C18H14ClNO7S3/c1
    -27-18(21)17-15(10-16(28-
    17)11-5-7-12(19)8-6-11)20
    -29(22,23)13-3-2-4-14(9-1
    3)30(24,25)26/h2-10,20H,1
    H3,(H,24,25,26);
    MDEJRDZUPXQYRK-UHFFFAOYSA-N    		 COC(=O)c1c(cc(s1)c2ccc(cc2)Cl)NS(=O)(=O)
    c3cccc(c3)S(=O)(=O)O; COC(=O)c1sc(cc1N[S
    ](=O)(=O)c2cccc(c2)[S](O)(=O)=O)c3ccc(Cl
    )cc3    		 3-[[5-(4-chlorophenyl)-2-methoxycarbonyl-thiophen-3-yl]sulfamoyl]benzenesulfonic acid
    36989 SKV
    CHEMBL4636208    		 1 C28 H28 F4 N6 O4 InChI=1S/C28H28F4N6O4/c1-
    15(2)22(34-23(39)19-13-17
    (28(30,31)32)4-6-20(19)29
    )24(40)37-10-8-27(9-11-37
    )25(41)36(3)26(42)38(27)1
    8-5-7-21-16(12-18)14-33-3
    5-21/h4-7,12-15,22H,8-11H
    2,1-3H3,(H,33,35)(H,34,39
    )/t22-/m1/s1;
    CDSKRHGFXHZEQL-JOCHJYFZSA-N    		 CC(C)C(C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2c3c
    cc4c(c3)c[nH]n4)C)NC(=O)c5cc(ccc5F)C(F)(
    F)F; CC(C)[CH](NC(=O)c1cc(ccc1F)C(F)(F)F
    )C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n
    [nH]cc5c4; CC(C)[C@@H](NC(=O)c1cc(ccc1F)
    C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O
    )c4ccc5n[nH]cc5c4; CC(C)[C@H](C(=O)N1CCC
    2(CC1)C(=O)N(C(=O)N2c3ccc4c(c3)c[nH]n4)C
    )NC(=O)c5cc(ccc5F)C(F)(F)F    		 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide
    36990 SKW
    CHEMBL5093426
    ZINC000141493347    		 1 C17 H17 Br N4 O S InChI=1S/C17H17BrN4OS/c1-
    17(7-8-24-16(19)22-17)11-
    3-2-4-13(9-11)21-15(23)14
    -6-5-12(18)10-20-14/h2-6,
    9-10H,7-8H2,1H3,(H2,19,22
    )(H,21,23)/t17-/m0/s1;
    FSIYTVBWWROBPT-KRWDZBQOSA-N    		 C[C@]1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(
    cn3)Br; C[C]1(CCSC(=N1)N)c2cccc(NC(=O)c3
    ccc(Br)cn3)c2; C[C@]1(CCSC(=N1)N)c2cccc(
    NC(=O)c3ccc(Br)cn3)c2; CC1(CCSC(=N1)N)c2
    cccc(c2)NC(=O)c3ccc(cn3)Br    		 ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide;
    (S)-N-(3-(2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)phenyl)-5-bromopicolinamide
    36991 SKX 1 C25 H25 F2 N5 O4 InChI=1S/C25H25F2N5O4/c1-
    3-31(4-2)18-7-5-16-9-19(2
    4(34)36-22(16)11-18)23(33
    )29-12-25(35,13-32-15-28-
    14-30-32)20-8-6-17(26)10-
    21(20)27/h5-11,14-15,35H,
    3-4,12-13H2,1-2H3,(H,29,3
    3)/t25-/m0/s1;
    QYBYHULZZSKXIJ-VWLOTQADSA-N    		 CCN(CC)c1ccc2C=C(C(=O)NC[C@](O)(Cn3cncn3
    )c4ccc(F)cc4F)C(=O)Oc2c1; CCN(CC)c1ccc2c
    (c1)OC(=O)C(=C2)C(=O)NC[C@](Cn3cncn3)(c4
    ccc(cc4F)F)O; CCN(CC)c1ccc2C=C(C(=O)NC[C
    ](O)(Cn3cncn3)c4ccc(F)cc4F)C(=O)Oc2c1; F
    c1ccc(c(F)c1)C(O)(Cn1cncn1)CNC(=O)C1=Cc2
    ccc(cc2OC1=O)N(CC)CC; CCN(CC)c1ccc2c(c1)
    OC(=O)C(=C2)C(=O)NCC(Cn3cncn3)(c4ccc(cc4
    F)F)O    		 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide
    36992 SKY
    CHEMBL600003
    ZINC000045368160    		 1 C18 H19 N3 O5 InChI=1S/C18H19N3O5/c22-9
    -14-15(23)16(24)17(25)18(
    26-14)21-8-13(19-20-21)12
    -6-5-10-3-1-2-4-11(10)7-1
    2/h1-8,14-18,22-25H,9H2/t
    14-,15-,16+,17-,18-/m1/s1;
    BQMXQDYTYFMQSE-UYTYNIKBSA-N    		 c1ccc2cc(ccc2c1)c3cn(nn3)[C@H]4[C@@H]([C
    @H]([C@@H]([C@H](O4)CO)O)O)O; c1ccc2cc(c
    cc2c1)c3cn(nn3)C4C(C(C(C(O4)CO)O)O)O; n1
    nn(cc1c3cc2ccccc2cc3)C4OC(C(O)C(O)C4O)CO
    ; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc
    (nn2)c3ccc4ccccc4c3; OC[C@H]1O[C@H]([C@H
    ](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3ccc4ccc
    cc4c3    		 1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-triazole
    36993 SKZ 1 C16 H22 Fe N4 O9 InChI=1S/C16H25N4O9.Fe/c1
    -11(21)19(28)7-3-5-17-13(
    23)9-16(27,15(25)26)10-14
    (24)18-6-4-8-20(29)12(2)2
    2;/h21-22H,1-10H2,(H,17,2
    3)(H,18,24)(H,25,26);/q-3
    ;+6/p-3;
    KGGQZTFRTARRPX-UHFFFAOYSA-K    		 C=C1O[Fe]2345O[N@@]1CCCNC(=O)CC(CC(=O)NC
    CC[N@@](O2)C(=C)O3)(O4)C(=O)O5; O=C3O[Fe
    ]5124O/C(=C)N(O1)CCCNC(=O)CC3(O2)CC(=O)N
    CCCN(O4)C(\O5)=C; C=C1N2CCCNC(=O)CC34CC(
    =O)NCCCN5C(=C)O[Fe](O1)(O3)(O2)(O5)OC4=O
    ; C=C1O[Fe]2345O[N]1CCCNC(=O)CC(CC(=O)NC
    CC[N](O2)C(=C)O3)(O4)C(=O)O5    		 [2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappaO)[1- (hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappaO]iron;
    Schizokinen
    36994 SL0
    CHEMBL240954
    ZINC000028875874    		 1 C25 H24 O12 InChI=1S/C25H24O12/c1-10-
    21(34-11(2)26)24(35-12(3)
    27)20(32)25(33-10)37-23-1
    9(31)18-16(30)8-15(29)9-1
    7(18)36-22(23)13-4-6-14(2
    8)7-5-13/h4-10,20-21,24-2
    5,28-30,32H,1-3H3/t10-,20
    +,21-,24-,25-/m0/s1;
    SXOZSDJHGMAEGZ-IGKKHSBFSA-N    		 C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4
    ccc(O)cc4)[CH](O)[CH](OC(C)=O)[CH]1OC(C)
    =O; CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)
    O)O)c4ccc(cc4)O)O)OC(=O)C)OC(=O)C; C[C@@
    H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4c
    cc(O)cc4)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(
    C)=O; O=C2C(OC1OC(C(OC(=O)C)C(OC(=O)C)C1
    O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)cc4    		 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside;
    SL 0101-1
    36995 SL1
    ZINC000016051600    		 1 C30 H33 N7 O5 S InChI=1S/C30H33N7O5S/c31-
    30(32)33-17-9-14-23(19-38
    )34-26(39)18-37-25-16-8-7
    -15-24(25)27(22-12-5-2-6-
    13-22)35-28(29(37)40)36-4
    3(41,42)20-21-10-3-1-4-11
    -21/h1-8,10-13,15-16,19,2
    3,28,36H,9,14,17-18,20H2,
    (H,34,39)(H4,31,32,33)/t2
    3-,28+/m0/s1;
    JVZSQVNCJHGRDE-NEKDWFFYSA-N    		 NC(=N)NCCC[CH](NC(=O)CN1C(=O)[CH](N[S](=
    O)(=O)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14)C
    =O; c1ccc(cc1)CS(=O)(=O)N[C@@H]2C(=O)N(c
    3ccccc3C(=N2)c4ccccc4)CC(=O)N[C@@H](CCCN
    C(=N)N)C=O; NC(=N)NCCC[C@H](NC(=O)CN1C(=
    O)[C@@H](N[S](=O)(=O)Cc2ccccc2)N=C(c3ccc
    cc3)c4ccccc14)C=O; O=CC(NC(=O)CN1C(=O)C(
    N=C(c2ccccc12)c3ccccc3)NS(=O)(=O)Cc4cccc
    c4)CCCNC(=[N@H])N; c1ccc(cc1)CS(=O)(=O)N
    C2C(=O)N(c3ccccc3C(=N2)c4ccccc4)CC(=O)NC
    (CCCNC(=N)N)C=O    		 N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-2-{(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3-DIHYDRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE
    36996 SL2
    ZINC000058661145    		 0 C19 H28 N6 O11 P2 InChI=1S/C19H28N6O11P2/c1
    -18(2)6-11(19(3,4)25(18)2
    7)17(26)35-12-5-10(7-33-3
    8(31,32)36-37(28,29)30)34
    -16(12)24-9-23-13-14(20)2
    1-8-22-15(13)24/h6,8-10,1
    2,16,27H,5,7H2,1-4H3,(H,3
    1,32)(H2,20,21,22)(H2,28,
    29,30)/t10-,12+,16+/m0/s1;
    OKZJCCJOTGBQMI-KANYHAFZSA-N    		 CC1(C)C=C(C(=O)O[C@@H]2C[C@@H](CO[P@@](O
    )(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc3
    4)C(C)(C)N1O; CC1(C=C(C(N1O)(C)C)C(=O)OC
    2CC(OC2n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O
    )O)C; CC1(C=C(C(N1O)(C)C)C(=O)O[C@@H]2C[
    C@H](O[C@H]2n3cnc4c3ncnc4N)CO[P@](=O)(O)
    OP(=O)(O)O)C; O=P(O)(O)OP(=O)(O)OCC4OC(n
    2cnc1c(ncnc12)N)C(OC(=O)C3=CC(N(O)C3(C)C
    )(C)C)C4; CC1(C)C=C(C(=O)O[CH]2C[CH](CO[
    P](O)(=O)O[P](O)(O)=O)O[CH]2n3cnc4c(N)nc
    nc34)C(C)(C)N1O    		 3'-DEOXY-2'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL) ADENOSINE 5'-DIPHOSPHATE
    36997 SL3
    ZINC000058661149    		 0 C19 H28 N6 O11 P2 InChI=1S/C19H28N6O11P2/c1
    -18(2)6-10(19(3,4)25(18)2
    7)17(26)35-11-5-13(24-9-2
    3-14-15(20)21-8-22-16(14)
    24)34-12(11)7-33-38(31,32
    )36-37(28,29)30/h6,8-9,11
    -13,27H,5,7H2,1-4H3,(H,31
    ,32)(H2,20,21,22)(H2,28,2
    9,30)/t11-,12+,13+/m0/s1;
    FRRWKBVVFMOZOW-YNEHKIRRSA-N    		 O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)
    N)CC4OC(=O)C3=CC(N(O)C3(C)C)(C)C; CC1(C=
    C(C(N1O)(C)C)C(=O)OC2CC(OC2COP(=O)(O)OP(
    =O)(O)O)n3cnc4c3ncnc4N)C; CC1(C=C(C(N1O)
    (C)C)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@]
    (=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)C; CC1(
    C)C=C(C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@]
    (O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34)C(C
    )(C)N1O; CC1(C)C=C(C(=O)O[CH]2C[CH](O[CH
    ]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncn
    c34)C(C)(C)N1O    		 2'-DEOXY-3'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL) ADENOSINE 5'-DIPHOSPHATE
    36998 SL4 2 C23 H20 F N3 O4 S InChI=1S/C23H20FN3O4S/c1-
    23(2,3)21-20(28)18(19-15-
    6-4-5-7-17(15)32(30,31)26
    -19)22(29)27(21)12-13-8-9
    -16(24)14(10-13)11-25/h4-
    10,21,28H,12H2,1-3H3/t21-
    /m1/s1;
    AYAOVCPFNMGVER-OAQYLSRUSA-N    		 CC(C)(C)[C@@H]1N(Cc2ccc(F)c(c2)C#N)C(=O)
    C(=C1O)C3=N[S](=O)(=O)c4ccccc34; CC(C)(C
    )C1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=
    O)(=O)c4c3cccc4)O; CC(C)(C)[C@H]1C(=C(C(
    =O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3
    cccc4)O; CC(C)(C)[CH]1N(Cc2ccc(F)c(c2)C#
    N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34    		 5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile
    36999 SL5 0 C8 H15 N O5 InChI=1S/C8H15NO4.H2O/c1-
    3-12-4-6-9-7(8(10)11)5(2)
    13-6;/h5-7,9H,3-4H2,1-2H3
    ,(H,10,11);1H2/p-1/t5-,6+
    ,7+;/m1./s1;
    DCKIKIARQLUQCX-NLRFIBDTSA-M    		 C[C@@H]1[C@H](N[C@@H](O1)COCCO)C(=O)O; C
    [CH]1O[CH](COCCO)N[CH]1C(O)=O; CC1C(NC(O
    1)COCCO)C(=O)O; C[C@H]1O[C@@H](COCCO)N[C
    @@H]1C(O)=O; O=C(O)C1NC(OC1C)COCCO    		 (2S,4S,5R)-2-[(2-hydroxyethoxy)methyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
    37000 SL6
    CHEMBL2040554
    ZINC000003946467    		 4 C23 H30 Cl N O4 InChI=1S/C23H30ClNO4/c24-
    19-8-6-17(7-9-19)15-23(21
    (27)14-20(26)22(28)29)10-
    12-25(13-11-23)16-18-4-2-
    1-3-5-18/h6-9,14,18,26H,1
    -5,10-13,15-16H2,(H,28,29
    )/b20-14-;
    XWMHHMXKNMXGDP-ZHZULCJRSA-N    		 c1cc(ccc1CC2(CCN(CC2)CC3CCCCC3)C(=O)C=C(
    C(=O)O)O)Cl; OC(=O)C(O)=CC(=O)C1(CCN(CC1
    )CC2CCCCC2)Cc3ccc(Cl)cc3; c1cc(ccc1CC2(C
    CN(CC2)CC3CCCCC3)C(=O)/C=C(/C(=O)O)\O)Cl
    ; O=C(O)C(\O)=C\C(=O)C2(CCN(CC1CCCCC1)CC
    2)Cc3ccc(Cl)cc3; OC(=O)C(/O)=C/C(=O)C1(C
    CN(CC1)CC2CCCCC2)Cc3ccc(Cl)cc3    		 (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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